<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.2.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">16May21 (build Jun 30 2023 17:28:47) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        y3="4.24746038"
                        yFract="0.5032536"
                        z3="9.46130355"
                        zFract="0.42580124"/>
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                        xFract="0.25009023"
                        y3="0.01081299"
                        yFract="0.00128116"
                        z3="4.20636732"
                        zFract="0.18930546"/>
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                        id="a3"
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                        xFract="0.24886919"
                        y3="2.0847265"
                        yFract="0.24700551"
                        z3="6.40579091"
                        zFract="0.28828942"/>
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                        zFract="0.38344016"/>
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                        zFract="0.09495"/>
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                        y3="2.12737939"
                        yFract="0.25205917"
                        z3="8.52519762"
                        zFract="0.38367226"/>
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                        yFract="0.74952064"
                        z3="4.26068989"
                        zFract="0.19175022"/>
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                        xFract="0.24579063"
                        y3="4.22715197"
                        yFract="0.50084739"
                        z3="8.45951774"
                        zFract="0.38071637"/>
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                        xFract="0.0000"
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                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        y3="2.09837744"
                        yFract="0.24862292"
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                        zFract="0.18928315"/>
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                        yFract="0.50053321"
                        z3="4.21870786"
                        zFract="0.18986084"/>
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                        y3="0.01786951"
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                        z3="8.51625696"
                        zFract="0.38326989"/>
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                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        y3="2.07002023"
                        yFract="0.24526306"
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                        zFract="0.19224471"/>
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                        yFract="0.74859543"
                        z3="8.51457379"
                        zFract="0.38319414"/>
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                        yFract="0.75177753"
                        z3="6.38995627"
                        zFract="0.28757679"/>
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                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.00166051"
                        y3="4.2242422"
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                        zFract="0.28837308"/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        yFract="0.50053321"
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                  <bond atomRefs2="a40 a77" order="S"/>
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                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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                         dictRef="v:pseudopotential"
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                     <bond atomRefs2="a23 a66" order="S"/>
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                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
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                     <bond atomRefs2="a25 a74" order="S"/>
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                     <bond atomRefs2="a30 a80" order="S"/>
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                     <bond atomRefs2="a31 a55" order="S"/>
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                     <bond atomRefs2="a32 a51" order="S"/>
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                     <bond atomRefs2="a35 a75" order="S"/>
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                     <bond atomRefs2="a36 a70" order="S"/>
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                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a45" 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.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.18688"
                           xFract="0.49607583"
                           y3="4.25303"
                           yFract="0.50391351"
                           z3="9.45823"
                           zFract="0.42566292"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11211"
                           xFract="0.25025"
                           y3="0.01096"
                           yFract="0.00129858"
                           z3="4.20645"
                           zFract="0.18930918"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09731"
                           xFract="0.24849645"
                           y3="2.0859"
                           yFract="0.24714455"
                           z3="6.40161"
                           zFract="0.28810126"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12597"
                           xFract="0.25189218"
                           y3="-0.00003"
                           yFract="-0.00000355"
                           z3="8.51912"
                           zFract="0.38339874"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01445"
                           xFract="0.00171209"
                           y3="2.12784"
                           yFract="0.25211374"
                           z3="8.52434"
                           zFract="0.38363366"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43541"
                           xFract="0.99945616"
                           y3="6.32522"
                           yFract="0.74943365"
                           z3="4.25953"
                           zFract="0.19169802"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01098"
                           xFract="0.23826777"
                           y3="4.2290"
                           yFract="0.50106635"
                           z3="8.44619"
                           zFract="0.38011656"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.42893"
                           xFract="0.99868839"
                           y3="2.09995"
                           yFract="0.24880924"
                           z3="4.20452"
                           zFract="0.18922232"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.36256"
                           xFract="0.75385782"
                           y3="4.22482"
                           yFract="0.50057109"
                           z3="4.21763"
                           zFract="0.18981233"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30921"
                           xFract="0.74753673"
                           y3="0.01595"
                           yFract="0.00188981"
                           z3="8.51239"
                           zFract="0.38309586"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19601"
                           xFract="0.49715758"
                           y3="2.07385"
                           yFract="0.24571682"
                           z3="4.26937"
                           zFract="0.19214086"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15356"
                           xFract="0.25516114"
                           y3="6.35447"
                           yFract="0.75289929"
                           z3="6.37855"
                           zFract="0.28706346"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04256"
                           xFract="0.00504265"
                           y3="6.31943"
                           yFract="0.74874763"
                           z3="8.51053"
                           zFract="0.38301215"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30909"
                           xFract="0.74752251"
                           y3="6.34487"
                           yFract="0.75176185"
                           z3="6.38362"
                           zFract="0.28729163"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20554"
                           xFract="0.49828673"
                           y3="6.41409"
                           yFract="0.75996327"
                           z3="8.66058"
                           zFract="0.38976508"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01627"
                           xFract="0.00192773"
                           y3="4.22414"
                           yFract="0.50049052"
                           z3="6.40925"
                           zFract="0.28844509"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22697"
                           xFract="0.50082583"
                           y3="4.24173"
                           yFract="0.50257464"
                           z3="6.3315"
                           zFract="0.28494599"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33241"
                           xFract="0.75028555"
                           y3="8.41015"
                           yFract="0.99646327"
                           z3="4.22609"
                           zFract="0.19019307"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21221"
                           xFract="0.49907701"
                           y3="8.41512"
                           yFract="0.99705213"
                           z3="6.40706"
                           zFract="0.28834653"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.17998"
                           xFract="0.49525829"
                           y3="2.03535"
                           yFract="0.24115521"
                           z3="8.49877"
                           zFract="0.3824829"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32895"
                           xFract="0.74987559"
                           y3="2.10924"
                           yFract="0.24990995"
                           z3="6.36899"
                           zFract="0.28663321"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24519"
                           xFract="0.5029846"
                           y3="6.33852"
                           yFract="0.75100948"
                           z3="4.21868"
                           zFract="0.18985959"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.41804"
                           xFract="0.76043128"
                           y3="4.23307"
                           yFract="0.50154858"
                           z3="8.48584"
                           zFract="0.38190099"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09443"
                           xFract="0.24815521"
                           y3="4.19046"
                           yFract="0.4965"
                           z3="4.22134"
                           zFract="0.1899793"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01126"
                           xFract="0.00133412"
                           y3="0.01615"
                           yFract="0.00191351"
                           z3="6.4127"
                           zFract="0.28860036"/>
                     <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="0.02816"
                           xFract="0.00333649"
                           y3="2.16826"
                           yFract="0.25690284"
                           z3="6.44248"
                           zFract="0.28994059"/>
                     <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="2.07423"
                           xFract="0.24576185"
                           y3="0.00168"
                           yFract="0.00019905"
                           z3="6.46929"
                           zFract="0.29114716"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.17601"
                           xFract="0.02085427"
                           y3="0.00509"
                           yFract="0.00060308"
                           z3="4.21223"
                           zFract="0.18956931"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00084"
                           xFract="-0.00009953"
                           y3="0.0123"
                           yFract="0.00145735"
                           z3="8.60321"
                           zFract="0.38718317"/>
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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="2.08714"
                           xFract="0.24729147"
                           y3="1.98318"
                           yFract="0.23497393"
                           z3="4.34314"
                           zFract="0.19546085"/>
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                           x3="2.10061"
                           xFract="0.24888744"
                           y3="2.14593"
                           yFract="0.25425711"
                           z3="8.52337"
                           zFract="0.38359001"/>
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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="4.19863"
                           xFract="0.49746801"
                           y3="2.0094"
                           yFract="0.23808057"
                           z3="6.36892"
                           zFract="0.28663006"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.38079"
                           xFract="0.75601777"
                           y3="8.43054"
                           yFract="0.99887915"
                           z3="6.41064"
                           zFract="0.28850765"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.47970142"
                           y3="0.02614"
                           yFract="0.00309716"
                           z3="4.13208"
                           zFract="0.1859622"/>
                     <atom elementType="O"
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                           x3="4.21176"
                           xFract="0.4990237"
                           y3="0.01103"
                           yFract="0.00130687"
                           z3="8.70484"
                           zFract="0.39175698"/>
                     <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="6.31424"
                           xFract="0.7481327"
                           y3="2.11021"
                           yFract="0.25002488"
                           z3="4.20746"
                           zFract="0.18935464"/>
                     <atom elementType="O"
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                           x3="6.31523"
                           xFract="0.74825"
                           y3="2.14513"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a41 a45" 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.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.18423"
                           xFract="0.49576185"
                           y3="4.25522"
                           yFract="0.50417299"
                           z3="9.50101"
                           zFract="0.42758821"/>
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                           x3="2.11243"
                           xFract="0.25028791"
                           y3="0.01115"
                           yFract="0.00132109"
                           z3="4.20636"
                           zFract="0.18930513"/>
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                           x3="2.09638"
                           xFract="0.24838626"
                           y3="2.0862"
                           yFract="0.24718009"
                           z3="6.40061"
                           zFract="0.28805626"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12588"
                           xFract="0.25188152"
                           y3="-0.00054"
                           yFract="-0.00006398"
                           z3="8.51889"
                           zFract="0.38338839"/>
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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="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01457"
                           xFract="0.0017263"
                           y3="2.12665"
                           yFract="0.25197275"
                           z3="8.52429"
                           zFract="0.38363141"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43534"
                           xFract="0.99944787"
                           y3="6.32488"
                           yFract="0.74939336"
                           z3="4.25907"
                           zFract="0.19167732"/>
                     <atom elementType="Ni"
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                           x3="1.99416"
                           xFract="0.23627488"
                           y3="4.22945"
                           yFract="0.50111967"
                           z3="8.44185"
                           zFract="0.37992124"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="8.42901"
                           xFract="0.99869787"
                           y3="2.10056"
                           yFract="0.24888152"
                           z3="4.20393"
                           zFract="0.18919577"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.36187"
                           xFract="0.75377607"
                           y3="4.22498"
                           yFract="0.50059005"
                           z3="4.21726"
                           zFract="0.18979568"/>
                     <atom elementType="Mg"
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                           x3="6.3098"
                           xFract="0.74760664"
                           y3="0.01562"
                           yFract="0.00185071"
                           z3="8.51116"
                           zFract="0.3830405"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.19597"
                           xFract="0.49715284"
                           y3="2.07446"
                           yFract="0.2457891"
                           z3="4.26863"
                           zFract="0.19210756"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.25511848"
                           y3="6.35456"
                           yFract="0.75290995"
                           z3="6.37718"
                           zFract="0.2870018"/>
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                           xFract="0.00510782"
                           y3="6.32109"
                           yFract="0.74894431"
                           z3="8.5094"
                           zFract="0.3829613"/>
                     <atom elementType="Mg"
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                           x3="6.30926"
                           xFract="0.74754265"
                           y3="6.3448"
                           yFract="0.75175355"
                           z3="6.38203"
                           zFract="0.28722007"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49816232"
                           y3="6.43258"
                           yFract="0.76215403"
                           z3="8.65691"
                           zFract="0.38959991"/>
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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="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01708"
                           xFract="0.0020237"
                           y3="4.2241"
                           yFract="0.50048578"
                           z3="6.40876"
                           zFract="0.28842304"/>
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                           x3="4.22607"
                           xFract="0.50071919"
                           y3="4.2429"
                           yFract="0.50271327"
                           z3="6.3173"
                           zFract="0.28430693"/>
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                           xFract="0.75025355"
                           y3="8.4101"
                           yFract="0.99645735"
                           z3="4.22524"
                           zFract="0.19015482"/>
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                           xFract="0.49908649"
                           y3="8.41433"
                           yFract="0.99695853"
                           z3="6.40654"
                           zFract="0.28832313"/>
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                           xFract="0.49511967"
                           y3="2.01655"
                           yFract="0.23892773"
                           z3="8.49178"
                           zFract="0.38216832"/>
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                           x3="6.32989"
                           xFract="0.74998697"
                           y3="2.10916"
                           yFract="0.24990047"
                           z3="6.36653"
                           zFract="0.2865225"/>
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                           xFract="0.50297275"
                           y3="6.33803"
                           yFract="0.75095142"
                           z3="4.21798"
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                           y3="4.23324"
                           yFract="0.50156872"
                           z3="8.47774"
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                           y3="0.0000"
                           yFract="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.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>
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                  <atomArray>
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                           x3="4.17981"
                           xFract="0.49523815"
                           y3="4.25886"
                           yFract="0.50460427"
                           z3="9.54798"
                           zFract="0.42970207"/>
                     <atom elementType="Ni"
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                           x3="2.11308"
                           xFract="0.25036493"
                           y3="0.01139"
                           yFract="0.00134953"
                           z3="4.20627"
                           zFract="0.18930108"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09468"
                           xFract="0.24818483"
                           y3="2.08678"
                           yFract="0.24724882"
                           z3="6.3986"
                           zFract="0.2879658"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12686"
                           xFract="0.25199763"
                           y3="-0.00153"
                           yFract="-0.00018128"
                           z3="8.51844"
                           zFract="0.38336814"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01503"
                           xFract="0.00178081"
                           y3="2.12543"
                           yFract="0.2518282"
                           z3="8.52405"
                           zFract="0.38362061"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43515"
                           xFract="0.99942536"
                           y3="6.32436"
                           yFract="0.74933175"
                           z3="4.25831"
                           zFract="0.19164311"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.96187"
                           xFract="0.23244905"
                           y3="4.23034"
                           yFract="0.50122512"
                           z3="8.43417"
                           zFract="0.37957561"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.42906"
                           xFract="0.99870379"
                           y3="2.10157"
                           yFract="0.24900118"
                           z3="4.20298"
                           zFract="0.18915302"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.36028"
                           xFract="0.75358768"
                           y3="4.22523"
                           yFract="0.50061967"
                           z3="4.21661"
                           zFract="0.18976643"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30998"
                           xFract="0.74762796"
                           y3="0.01484"
                           yFract="0.00175829"
                           z3="8.50896"
                           zFract="0.38294149"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19594"
                           xFract="0.49714929"
                           y3="2.07595"
                           yFract="0.24596564"
                           z3="4.26732"
                           zFract="0.1920486"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15253"
                           xFract="0.2550391"
                           y3="6.35481"
                           yFract="0.75293957"
                           z3="6.37462"
                           zFract="0.28688659"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04424"
                           xFract="0.00524171"
                           y3="6.32321"
                           yFract="0.7491955"
                           z3="8.50728"
                           zFract="0.38286589"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30958"
                           xFract="0.74758057"
                           y3="6.34469"
                           yFract="0.75174052"
                           z3="6.3789"
                           zFract="0.28707921"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20266"
                           xFract="0.4979455"
                           y3="6.46741"
                           yFract="0.76628081"
                           z3="8.65091"
                           zFract="0.38932988"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01847"
                           xFract="0.00218839"
                           y3="4.22405"
                           yFract="0.50047986"
                           z3="6.40855"
                           zFract="0.28841359"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22455"
                           xFract="0.5005391"
                           y3="4.24497"
                           yFract="0.50295853"
                           z3="6.2891"
                           zFract="0.2830378"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33171"
                           xFract="0.75020261"
                           y3="8.41009"
                           yFract="0.99645616"
                           z3="4.22381"
                           zFract="0.19009046"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21238"
                           xFract="0.49909716"
                           y3="8.4130"
                           yFract="0.99680095"
                           z3="6.40621"
                           zFract="0.28830828"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.17647"
                           xFract="0.49484242"
                           y3="1.98013"
                           yFract="0.23461256"
                           z3="8.47929"
                           zFract="0.38160621"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33156"
                           xFract="0.75018483"
                           y3="2.10906"
                           yFract="0.24988863"
                           z3="6.36179"
                           zFract="0.28630918"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24489"
                           xFract="0.50294905"
                           y3="6.33675"
                           yFract="0.75079976"
                           z3="4.21676"
                           zFract="0.18977318"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.46927"
                           xFract="0.76650118"
                           y3="4.23392"
                           yFract="0.50164929"
                           z3="8.46333"
                           zFract="0.38088794"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09655"
                           xFract="0.2484064"
                           y3="4.19061"
                           yFract="0.49651777"
                           z3="4.22054"
                           zFract="0.18994329"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01218"
                           xFract="0.00144313"
                           y3="0.0159"
                           yFract="0.00188389"
                           z3="6.41075"
                           zFract="0.2885126"/>
                     <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="0.02719"
                           xFract="0.00322156"
                           y3="2.1685"
                           yFract="0.25693128"
                           z3="6.44529"
                           zFract="0.29006706"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.0747"
                           xFract="0.24581754"
                           y3="0.00226"
                           yFract="0.00026777"
                           z3="6.47069"
                           zFract="0.29121017"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.17415"
                           xFract="0.02063389"
                           y3="0.0056"
                           yFract="0.00066351"
                           z3="4.21331"
                           zFract="0.18961791"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00327"
                           xFract="-0.00038744"
                           y3="0.01047"
                           yFract="0.00124052"
                           z3="8.60482"
                           zFract="0.38725563"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08705"
                           xFract="0.24728081"
                           y3="1.9843"
                           yFract="0.23510664"
                           z3="4.34324"
                           zFract="0.19546535"/>
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                           x3="2.11015"
                           xFract="0.25001777"
                           y3="2.15332"
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                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a45" 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.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.17872"
                           xFract="0.495109"
                           y3="4.25919"
                           yFract="0.50464336"
                           z3="9.55486"
                           zFract="0.4300117"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11296"
                           xFract="0.25035071"
                           y3="0.01176"
                           yFract="0.00139336"
                           z3="4.20611"
                           zFract="0.18929388"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09461"
                           xFract="0.24817654"
                           y3="2.08697"
                           yFract="0.24727133"
                           z3="6.39904"
                           zFract="0.2879856"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12338"
                           xFract="0.25158531"
                           y3="-0.00141"
                           yFract="-0.00016706"
                           z3="8.51857"
                           zFract="0.38337399"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01429"
                           xFract="0.00169313"
                           y3="2.12242"
                           yFract="0.25147156"
                           z3="8.52462"
                           zFract="0.38364626"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43531"
                           xFract="0.99944431"
                           y3="6.32402"
                           yFract="0.74929147"
                           z3="4.25794"
                           zFract="0.19162646"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.96256"
                           xFract="0.23253081"
                           y3="4.23018"
                           yFract="0.50120616"
                           z3="8.43249"
                           zFract="0.3795"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.42937"
                           xFract="0.99874052"
                           y3="2.10199"
                           yFract="0.24905095"
                           z3="4.20242"
                           zFract="0.18912781"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.36099"
                           xFract="0.7536718"
                           y3="4.22541"
                           yFract="0.500641"
                           z3="4.21638"
                           zFract="0.18975608"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31293"
                           xFract="0.74797749"
                           y3="0.01532"
                           yFract="0.00181517"
                           z3="8.50873"
                           zFract="0.38293114"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19581"
                           xFract="0.49713389"
                           y3="2.07507"
                           yFract="0.24586137"
                           z3="4.26702"
                           zFract="0.1920351"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15252"
                           xFract="0.25503791"
                           y3="6.35446"
                           yFract="0.7528981"
                           z3="6.3744"
                           zFract="0.28687669"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04394"
                           xFract="0.00520616"
                           y3="6.32643"
                           yFract="0.74957701"
                           z3="8.5073"
                           zFract="0.38286679"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30953"
                           xFract="0.74757464"
                           y3="6.34443"
                           yFract="0.75170972"
                           z3="6.37931"
                           zFract="0.28709766"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20216"
                           xFract="0.49788626"
                           y3="6.46906"
                           yFract="0.7664763"
                           z3="8.64849"
                           zFract="0.38922097"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01895"
                           xFract="0.00224526"
                           y3="4.2240"
                           yFract="0.50047393"
                           z3="6.40617"
                           zFract="0.28830648"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22413"
                           xFract="0.50048934"
                           y3="4.2453"
                           yFract="0.50299763"
                           z3="6.28921"
                           zFract="0.28304275"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33141"
                           xFract="0.75016706"
                           y3="8.40986"
                           yFract="0.99642891"
                           z3="4.22326"
                           zFract="0.19006571"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21257"
                           xFract="0.49911967"
                           y3="8.41241"
                           yFract="0.99673104"
                           z3="6.40399"
                           zFract="0.28820837"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.17696"
                           xFract="0.49490047"
                           y3="1.98256"
                           yFract="0.23490047"
                           z3="8.47685"
                           zFract="0.3814964"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3318"
                           xFract="0.75021327"
                           y3="2.10908"
                           yFract="0.249891"
                           z3="6.36186"
                           zFract="0.28631233"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24487"
                           xFract="0.50294668"
                           y3="6.33768"
                           yFract="0.75090995"
                           z3="4.21641"
                           zFract="0.18975743"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.46901"
                           xFract="0.76647038"
                           y3="4.23278"
                           yFract="0.50151422"
                           z3="8.46039"
                           zFract="0.38075563"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09546"
                           xFract="0.24827725"
                           y3="4.19059"
                           yFract="0.4965154"
                           z3="4.21988"
                           zFract="0.18991359"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01202"
                           xFract="0.00142417"
                           y3="0.01596"
                           yFract="0.001891"
                           z3="6.41046"
                           zFract="0.28849955"/>
                     <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="0.02714"
                           xFract="0.00321564"
                           y3="2.16916"
                           yFract="0.25700948"
                           z3="6.44622"
                           zFract="0.29010891"/>
                     <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="2.07572"
                           xFract="0.24593839"
                           y3="0.00216"
                           yFract="0.00025592"
                           z3="6.47107"
                           zFract="0.29122727"/>
                     <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="0.17385"
                           xFract="0.02059834"
                           y3="0.00566"
                           yFract="0.00067062"
                           z3="4.21378"
                           zFract="0.18963906"/>
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                           id="a48"
                           x3="-0.00284"
                           xFract="-0.00033649"
                           y3="0.01043"
                           yFract="0.00123578"
                           z3="8.60475"
                           zFract="0.38725248"/>
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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="0.24731398"
                           y3="1.98477"
                           yFract="0.23516232"
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                           zFract="0.19546985"/>
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                           y3="2.15277"
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                           z3="8.5283"
                           zFract="0.38381188"/>
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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="0.49769076"
                           y3="2.02758"
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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.9">
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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="0.49459953"
                           y3="4.2610"
                           yFract="0.50485782"
                           z3="9.58638"
                           zFract="0.43143024"/>
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                           xFract="0.25032464"
                           y3="0.01295"
                           yFract="0.00153436"
                           z3="4.2056"
                           zFract="0.18927093"/>
                     <atom elementType="Ni"
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                           xFract="0.24810427"
                           y3="2.08766"
                           yFract="0.24735308"
                           z3="6.39988"
                           zFract="0.2880234"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11317"
                           xFract="0.25037559"
                           y3="-0.00126"
                           yFract="-0.00014929"
                           z3="8.51883"
                           zFract="0.38338569"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01218"
                           xFract="0.00144313"
                           y3="2.11311"
                           yFract="0.25036848"
                           z3="8.52627"
                           zFract="0.38372052"/>
                     <atom elementType="Ni"
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                           x3="8.43573"
                           xFract="0.99949408"
                           y3="6.32288"
                           yFract="0.7491564"
                           z3="4.25666"
                           zFract="0.19156886"/>
                     <atom elementType="Ni"
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                           x3="1.95717"
                           xFract="0.23189218"
                           y3="4.22991"
                           yFract="0.50117417"
                           z3="8.42569"
                           zFract="0.37919397"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.4303"
                           xFract="0.99885071"
                           y3="2.10349"
                           yFract="0.24922867"
                           z3="4.2005"
                           zFract="0.1890414"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.36275"
                           xFract="0.75388033"
                           y3="4.22599"
                           yFract="0.50070972"
                           z3="4.21553"
                           zFract="0.18971782"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32181"
                           xFract="0.74902962"
                           y3="0.01658"
                           yFract="0.00196445"
                           z3="8.50753"
                           zFract="0.38287714"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19541"
                           xFract="0.49708649"
                           y3="2.07277"
                           yFract="0.24558886"
                           z3="4.26585"
                           zFract="0.19198245"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15232"
                           xFract="0.25501422"
                           y3="6.35346"
                           yFract="0.75277962"
                           z3="6.37314"
                           zFract="0.28681998"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0433"
                           xFract="0.00513033"
                           y3="6.33657"
                           yFract="0.75077844"
                           z3="8.50689"
                           zFract="0.38284833"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30945"
                           xFract="0.74756517"
                           y3="6.34365"
                           yFract="0.7516173"
                           z3="6.37983"
                           zFract="0.28712106"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2002"
                           xFract="0.49765403"
                           y3="6.48207"
                           yFract="0.76801777"
                           z3="8.63982"
                           zFract="0.38883078"/>
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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="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.02071"
                           xFract="0.00245379"
                           y3="4.22387"
                           yFract="0.50045853"
                           z3="6.39899"
                           zFract="0.28798335"/>
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                           x3="4.22254"
                           xFract="0.50030095"
                           y3="4.24677"
                           yFract="0.5031718"
                           z3="6.28302"
                           zFract="0.28276418"/>
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                           id="a30"
                           x3="6.33039"
                           xFract="0.75004621"
                           y3="8.40917"
                           yFract="0.99634716"
                           z3="4.22128"
                           zFract="0.1899766"/>
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                           xFract="0.4991872"
                           y3="8.41035"
                           yFract="0.99648697"
                           z3="6.39726"
                           zFract="0.28790549"/>
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                           x3="4.17789"
                           xFract="0.49501066"
                           y3="1.98142"
                           yFract="0.2347654"
                           z3="8.46664"
                           zFract="0.3810369"/>
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                           xFract="0.75034597"
                           y3="2.1091"
                           yFract="0.24989336"
                           z3="6.36098"
                           zFract="0.28627273"/>
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                           xFract="0.50293483"
                           y3="6.34018"
                           yFract="0.75120616"
                           z3="4.2151"
                           zFract="0.18969847"/>
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                           xFract="0.76730095"
                           y3="4.22953"
                           yFract="0.50112915"
                           z3="8.44824"
                           zFract="0.38020882"/>
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                           xFract="0.24793009"
                           y3="4.19056"
                           yFract="0.49651185"
                           z3="4.21781"
                           zFract="0.18982043"/>
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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="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           zFract="0.09495005"/>
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                           xFract="0.00138744"
                           y3="0.01609"
                           yFract="0.0019064"
                           z3="6.40931"
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                     <bond atomRefs2="a23 a49" order="S"/>
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                     <bond atomRefs2="a23 a46" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
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                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
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                     <bond atomRefs2="a26 a44" order="S"/>
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                     <bond atomRefs2="a27 a79" order="S"/>
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                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
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                     <bond atomRefs2="a32 a53" order="S"/>
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                     <bond atomRefs2="a32 a51" order="S"/>
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                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
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                     <bond atomRefs2="a34 a70" order="S"/>
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                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" 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.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.1638"
                           xFract="0.49334123"
                           y3="4.26566"
                           yFract="0.50540995"
                           z3="9.67253"
                           zFract="0.43530738"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11208"
                           xFract="0.25024645"
                           y3="0.01563"
                           yFract="0.0018519"
                           z3="4.20448"
                           zFract="0.18922052"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09269"
                           xFract="0.24794905"
                           y3="2.08914"
                           yFract="0.24752844"
                           z3="6.40213"
                           zFract="0.28812466"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.0895"
                           xFract="0.24757109"
                           y3="-0.00064"
                           yFract="-0.00007583"
                           z3="8.51992"
                           zFract="0.38343474"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00718"
                           xFract="0.00085071"
                           y3="2.09202"
                           yFract="0.24786967"
                           z3="8.53079"
                           zFract="0.38392394"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43661"
                           xFract="0.99959834"
                           y3="6.32036"
                           yFract="0.74885782"
                           z3="4.25363"
                           zFract="0.19143249"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.94716"
                           xFract="0.23070616"
                           y3="4.22911"
                           yFract="0.50107938"
                           z3="8.41084"
                           zFract="0.37852565"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43241"
                           xFract="0.99910071"
                           y3="2.10678"
                           yFract="0.24961848"
                           z3="4.19588"
                           zFract="0.18883348"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.36641"
                           xFract="0.75431398"
                           y3="4.22728"
                           yFract="0.50086256"
                           z3="4.21295"
                           zFract="0.18960171"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34216"
                           xFract="0.75144076"
                           y3="0.01975"
                           yFract="0.00234005"
                           z3="8.50555"
                           zFract="0.38278803"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19461"
                           xFract="0.49699171"
                           y3="2.06806"
                           yFract="0.24503081"
                           z3="4.26246"
                           zFract="0.19182988"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15183"
                           xFract="0.25495616"
                           y3="6.35091"
                           yFract="0.75247749"
                           z3="6.37049"
                           zFract="0.28670072"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04149"
                           xFract="0.00491588"
                           y3="6.35953"
                           yFract="0.75349882"
                           z3="8.50669"
                           zFract="0.38283933"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30923"
                           xFract="0.7475391"
                           y3="6.34181"
                           yFract="0.75139929"
                           z3="6.38182"
                           zFract="0.28721062"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19579"
                           xFract="0.49713152"
                           y3="6.50879"
                           yFract="0.77118365"
                           z3="8.61946"
                           zFract="0.38791449"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02497"
                           xFract="0.00295853"
                           y3="4.22357"
                           yFract="0.50042299"
                           z3="6.38184"
                           zFract="0.28721152"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21894"
                           xFract="0.49987441"
                           y3="4.25002"
                           yFract="0.50355687"
                           z3="6.27021"
                           zFract="0.28218767"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32809"
                           xFract="0.7497737"
                           y3="8.40742"
                           yFract="0.99613981"
                           z3="4.21666"
                           zFract="0.18976868"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21457"
                           xFract="0.49935664"
                           y3="8.40555"
                           yFract="0.99591825"
                           z3="6.38121"
                           zFract="0.28718317"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18032"
                           xFract="0.49529858"
                           y3="1.98179"
                           yFract="0.23480924"
                           z3="8.44351"
                           zFract="0.37999595"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33557"
                           xFract="0.75065995"
                           y3="2.10886"
                           yFract="0.24986493"
                           z3="6.35906"
                           zFract="0.28618632"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24461"
                           xFract="0.50291588"
                           y3="6.34554"
                           yFract="0.75184123"
                           z3="4.21178"
                           zFract="0.18954905"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.48966"
                           xFract="0.76891706"
                           y3="4.22198"
                           yFract="0.5002346"
                           z3="8.4208"
                           zFract="0.3789739"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08631"
                           xFract="0.24719313"
                           y3="4.19045"
                           yFract="0.49649882"
                           z3="4.21245"
                           zFract="0.18957921"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01087"
                           xFract="0.00128791"
                           y3="0.01644"
                           yFract="0.00194787"
                           z3="6.40553"
                           zFract="0.28827768"/>
                     <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="0.02615"
                           xFract="0.00309834"
                           y3="2.17618"
                           yFract="0.25784123"
                           z3="6.45726"
                           zFract="0.29060576"/>
                     <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="2.08675"
                           xFract="0.24724526"
                           y3="0.00139"
                           yFract="0.00016469"
                           z3="6.47567"
                           zFract="0.29143429"/>
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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="0.16977"
                           xFract="0.02011493"
                           y3="0.00651"
                           yFract="0.00077133"
                           z3="4.21933"
                           zFract="0.18988884"/>
                     <atom elementType="O"
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                           x3="0.0006"
                           xFract="0.00007109"
                           y3="0.00924"
                           yFract="0.00109479"
                           z3="8.60475"
                           zFract="0.38725248"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24762085"
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                           yFract="0.23577607"
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                           zFract="0.19552745"/>
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                           yFract="0.25472038"
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                           zFract="0.3840189"/>
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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="0.49792299"
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                           yFract="0.24559123"
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                           zFract="0.28612736"/>
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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="0.75447038"
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                           yFract="0.99848223"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.48037085"
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                           xFract="0.501141"
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                           z3="8.7608"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.31431"
                           xFract="0.748141"
                           y3="2.11609"
                           yFract="0.25072156"
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                     <atom elementType="O"
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                           xFract="0.74754384"
                           y3="2.1507"
                           yFract="0.25482227"
                           z3="8.57261"
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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="0.00221564"
                           y3="6.28888"
                           yFract="0.74512796"
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                           zFract="0.28869937"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="9.72328"
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                           yFract="0.00001185"
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                           y3="4.22754"
                           yFract="0.50089336"
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                           y3="6.34972"
                           yFract="0.75233649"
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                           xFract="0.00477488"
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                           yFract="0.7541955"
                           z3="8.50804"
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                           y3="4.25067"
                           yFract="0.50363389"
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                           y3="8.40661"
                           yFract="0.99604384"
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                           y3="8.40404"
                           yFract="0.99573934"
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                           zFract="0.28692799"/>
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                           xFract="0.4954455"
                           y3="1.98759"
                           yFract="0.23549645"
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                     <bond atomRefs2="a37 a49" order="S"/>
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                     <bond atomRefs2="a40 a76" order="S"/>
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                     <bond atomRefs2="a41 a45" 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.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>
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                           id="a1"
                           x3="4.15297"
                           xFract="0.49205806"
                           y3="4.26763"
                           yFract="0.50564336"
                           z3="9.78672"
                           zFract="0.44044644"/>
                     <atom elementType="Ni"
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                           x3="2.11064"
                           xFract="0.25007583"
                           y3="0.01673"
                           yFract="0.00198223"
                           z3="4.20457"
                           zFract="0.18922457"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09254"
                           xFract="0.24793128"
                           y3="2.08872"
                           yFract="0.24747867"
                           z3="6.40605"
                           zFract="0.28830108"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.07624"
                           xFract="0.2460"
                           y3="0.00241"
                           yFract="0.00028555"
                           z3="8.52518"
                           zFract="0.38367147"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00333"
                           xFract="0.00039455"
                           y3="2.08462"
                           yFract="0.24699289"
                           z3="8.54047"
                           zFract="0.38435959"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43621"
                           xFract="0.99955095"
                           y3="6.31982"
                           yFract="0.74879384"
                           z3="4.25134"
                           zFract="0.19132943"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.96015"
                           xFract="0.23224526"
                           y3="4.2268"
                           yFract="0.50080569"
                           z3="8.41032"
                           zFract="0.37850225"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43328"
                           xFract="0.99920379"
                           y3="2.10723"
                           yFract="0.2496718"
                           z3="4.19135"
                           zFract="0.18862961"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.36436"
                           xFract="0.75407109"
                           y3="4.22757"
                           yFract="0.50089692"
                           z3="4.20527"
                           zFract="0.18925608"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35111"
                           xFract="0.75250118"
                           y3="0.02391"
                           yFract="0.00283294"
                           z3="8.51221"
                           zFract="0.38308776"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19553"
                           xFract="0.49710071"
                           y3="2.07128"
                           yFract="0.24541232"
                           z3="4.25365"
                           zFract="0.19143339"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15087"
                           xFract="0.25484242"
                           y3="6.34728"
                           yFract="0.75204739"
                           z3="6.37127"
                           zFract="0.28673582"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03737"
                           xFract="0.00442773"
                           y3="6.36743"
                           yFract="0.75443483"
                           z3="8.51369"
                           zFract="0.38315437"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30882"
                           xFract="0.74749052"
                           y3="6.34052"
                           yFract="0.75124645"
                           z3="6.39012"
                           zFract="0.28758416"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19398"
                           xFract="0.49691706"
                           y3="6.4971"
                           yFract="0.76979858"
                           z3="8.60405"
                           zFract="0.38722097"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02946"
                           xFract="0.00349052"
                           y3="4.2234"
                           yFract="0.50040284"
                           z3="6.36706"
                           zFract="0.28654635"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21816"
                           xFract="0.49978199"
                           y3="4.25012"
                           yFract="0.50356872"
                           z3="6.27455"
                           zFract="0.28238299"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32717"
                           xFract="0.74966469"
                           y3="8.40482"
                           yFract="0.99583175"
                           z3="4.21349"
                           zFract="0.18962601"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21642"
                           xFract="0.49957583"
                           y3="8.40221"
                           yFract="0.99552251"
                           z3="6.36765"
                           zFract="0.28657291"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.1840"
                           xFract="0.4957346"
                           y3="2.00622"
                           yFract="0.23770379"
                           z3="8.43393"
                           zFract="0.37956481"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33801"
                           xFract="0.75094905"
                           y3="2.10562"
                           yFract="0.24948104"
                           z3="6.35855"
                           zFract="0.28616337"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24538"
                           xFract="0.50300711"
                           y3="6.34438"
                           yFract="0.75170379"
                           z3="4.20707"
                           zFract="0.18933708"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.47717"
                           xFract="0.7674372"
                           y3="4.21741"
                           yFract="0.49969313"
                           z3="8.41003"
                           zFract="0.3784892"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08835"
                           xFract="0.24743483"
                           y3="4.18988"
                           yFract="0.49643128"
                           z3="4.20359"
                           zFract="0.18918047"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00958"
                           xFract="0.00113507"
                           y3="0.01718"
                           yFract="0.00203555"
                           z3="6.39234"
                           zFract="0.28768407"/>
                     <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="0.02609"
                           xFract="0.00309123"
                           y3="2.18293"
                           yFract="0.258641"
                           z3="6.46665"
                           zFract="0.29102835"/>
                     <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="2.09972"
                           xFract="0.24878199"
                           y3="-0.00012"
                           yFract="-0.00001422"
                           z3="6.47876"
                           zFract="0.29157336"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.16656"
                           xFract="0.0197346"
                           y3="0.00715"
                           yFract="0.00084716"
                           z3="4.22558"
                           zFract="0.19017012"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00546"
                           xFract="0.00064692"
                           y3="0.00988"
                           yFract="0.00117062"
                           z3="8.60414"
                           zFract="0.38722502"/>
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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="2.08961"
                           xFract="0.24758412"
                           y3="1.99235"
                           yFract="0.23606043"
                           z3="4.34684"
                           zFract="0.19562736"/>
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                           x3="2.09232"
                           xFract="0.24790521"
                           y3="2.13755"
                           yFract="0.25326422"
                           z3="8.52927"
                           zFract="0.38385554"/>
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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="4.20263"
                           xFract="0.49794194"
                           y3="2.11313"
                           yFract="0.25037085"
                           z3="6.34018"
                           zFract="0.28533663"/>
                     <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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                           xFract="0.75322156"
                           y3="8.42501"
                           yFract="0.99822393"
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.14781"
                           xFract="0.49144668"
                           y3="4.26738"
                           yFract="0.50561374"
                           z3="9.8379"
                           zFract="0.44274977"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10988"
                           xFract="0.24998578"
                           y3="0.01707"
                           yFract="0.00202251"
                           z3="4.20481"
                           zFract="0.18923537"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09261"
                           xFract="0.24793957"
                           y3="2.08823"
                           yFract="0.24742062"
                           z3="6.40822"
                           zFract="0.28839874"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.0713"
                           xFract="0.24541469"
                           y3="0.00428"
                           yFract="0.00050711"
                           z3="8.52845"
                           zFract="0.38381863"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00163"
                           xFract="0.00019313"
                           y3="2.08304"
                           yFract="0.24680569"
                           z3="8.54613"
                           zFract="0.38461431"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43583"
                           xFract="0.99950592"
                           y3="6.3198"
                           yFract="0.74879147"
                           z3="4.2503"
                           zFract="0.19128263"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.96929"
                           xFract="0.2333282"
                           y3="4.2254"
                           yFract="0.50063981"
                           z3="8.41208"
                           zFract="0.37858146"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43354"
                           xFract="0.9992346"
                           y3="2.10708"
                           yFract="0.24965403"
                           z3="4.18909"
                           zFract="0.1885279"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.36244"
                           xFract="0.7538436"
                           y3="4.2276"
                           yFract="0.50090047"
                           z3="4.20065"
                           zFract="0.18904815"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35374"
                           xFract="0.7528128"
                           y3="0.02611"
                           yFract="0.0030936"
                           z3="8.51684"
                           zFract="0.38329613"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19623"
                           xFract="0.49718365"
                           y3="2.0741"
                           yFract="0.24574645"
                           z3="4.24836"
                           zFract="0.19119532"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15028"
                           xFract="0.25477251"
                           y3="6.34531"
                           yFract="0.75181398"
                           z3="6.37215"
                           zFract="0.28677543"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03501"
                           xFract="0.0041481"
                           y3="6.36906"
                           yFract="0.75462796"
                           z3="8.51825"
                           zFract="0.38335959"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30861"
                           xFract="0.74746564"
                           y3="6.33998"
                           yFract="0.75118246"
                           z3="6.39515"
                           zFract="0.28781053"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19344"
                           xFract="0.49685308"
                           y3="6.48646"
                           yFract="0.76853791"
                           z3="8.59699"
                           zFract="0.38690324"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.03177"
                           xFract="0.00376422"
                           y3="4.22331"
                           yFract="0.50039218"
                           z3="6.36004"
                           zFract="0.28623042"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21825"
                           xFract="0.49979265"
                           y3="4.24968"
                           yFract="0.50351659"
                           z3="6.27879"
                           zFract="0.28257381"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32689"
                           xFract="0.74963152"
                           y3="8.40338"
                           yFract="0.99566114"
                           z3="4.2121"
                           zFract="0.18956346"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21741"
                           xFract="0.49969313"
                           y3="8.40073"
                           yFract="0.99534716"
                           z3="6.36129"
                           zFract="0.28628668"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18597"
                           xFract="0.49596801"
                           y3="2.02125"
                           yFract="0.2394846"
                           z3="8.4310"
                           zFract="0.37943294"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33925"
                           xFract="0.75109597"
                           y3="2.10351"
                           yFract="0.24923104"
                           z3="6.3584"
                           zFract="0.28615662"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24591"
                           xFract="0.50306991"
                           y3="6.34278"
                           yFract="0.75151422"
                           z3="4.20448"
                           zFract="0.18922052"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.46781"
                           xFract="0.7663282"
                           y3="4.21554"
                           yFract="0.49947156"
                           z3="8.4069"
                           zFract="0.37834833"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09062"
                           xFract="0.24770379"
                           y3="4.18951"
                           yFract="0.49638744"
                           z3="4.19862"
                           zFract="0.1889568"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0089"
                           xFract="0.0010545"
                           y3="0.0176"
                           yFract="0.00208531"
                           z3="6.38432"
                           zFract="0.28732313"/>
                     <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="0.02615"
                           xFract="0.00309834"
                           y3="2.18658"
                           yFract="0.25907346"
                           z3="6.47161"
                           zFract="0.29125158"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.10706"
                           xFract="0.24965166"
                           y3="-0.0010"
                           yFract="-0.00011848"
                           z3="6.4803"
                           zFract="0.29164266"/>
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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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                           xFract="0.01953555"
                           y3="0.00749"
                           yFract="0.00088744"
                           z3="4.22908"
                           zFract="0.19032763"/>
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                           xFract="0.00097038"
                           y3="0.01038"
                           yFract="0.00122986"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </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>
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                  <atomArray>
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                           xFract="0.49151185"
                           y3="4.2645"
                           yFract="0.50527251"
                           z3="9.83146"
                           zFract="0.44245995"/>
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                           xFract="0.25010664"
                           y3="0.01662"
                           yFract="0.00196919"
                           z3="4.20549"
                           zFract="0.18926598"/>
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                           x3="2.09275"
                           xFract="0.24795616"
                           y3="2.08765"
                           yFract="0.2473519"
                           z3="6.4079"
                           zFract="0.28838434"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.07873"
                           xFract="0.24629502"
                           y3="0.00459"
                           yFract="0.00054384"
                           z3="8.52945"
                           zFract="0.38386364"/>
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                           id="a5"
                           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="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00326"
                           xFract="0.00038626"
                           y3="2.08924"
                           yFract="0.24754028"
                           z3="8.54692"
                           zFract="0.38464986"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43548"
                           xFract="0.99946445"
                           y3="6.31987"
                           yFract="0.74879976"
                           z3="4.25096"
                           zFract="0.19131233"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.96941"
                           xFract="0.23334242"
                           y3="4.22534"
                           yFract="0.5006327"
                           z3="8.41714"
                           zFract="0.37880918"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.4332"
                           xFract="0.99919431"
                           y3="2.1068"
                           yFract="0.24962085"
                           z3="4.18957"
                           zFract="0.1885495"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.36042"
                           xFract="0.75360427"
                           y3="4.22767"
                           yFract="0.50090877"
                           z3="4.19975"
                           zFract="0.18900765"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3473"
                           xFract="0.75204976"
                           y3="0.02555"
                           yFract="0.00302725"
                           z3="8.5190"
                           zFract="0.38339334"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19648"
                           xFract="0.49721327"
                           y3="2.07615"
                           yFract="0.24598934"
                           z3="4.24688"
                           zFract="0.19112871"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14981"
                           xFract="0.25471682"
                           y3="6.34537"
                           yFract="0.75182109"
                           z3="6.37314"
                           zFract="0.28681998"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03553"
                           xFract="0.00420972"
                           y3="6.3623"
                           yFract="0.75382701"
                           z3="8.51954"
                           zFract="0.38341764"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30887"
                           xFract="0.74749645"
                           y3="6.34053"
                           yFract="0.75124763"
                           z3="6.39525"
                           zFract="0.28781503"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19424"
                           xFract="0.49694787"
                           y3="6.48396"
                           yFract="0.76824171"
                           z3="8.60029"
                           zFract="0.38705176"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.03166"
                           xFract="0.00375118"
                           y3="4.22317"
                           yFract="0.50037559"
                           z3="6.36293"
                           zFract="0.28636049"/>
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                           id="a29"
                           x3="4.22036"
                           xFract="0.50004265"
                           y3="4.24822"
                           yFract="0.5033436"
                           z3="6.28134"
                           zFract="0.28268857"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32689"
                           xFract="0.74963152"
                           y3="8.40307"
                           yFract="0.99562441"
                           z3="4.21281"
                           zFract="0.18959541"/>
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                           id="a31"
                           x3="4.21732"
                           xFract="0.49968246"
                           y3="8.40147"
                           yFract="0.99543483"
                           z3="6.36452"
                           zFract="0.28643204"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18554"
                           xFract="0.49591706"
                           y3="2.02144"
                           yFract="0.23950711"
                           z3="8.43595"
                           zFract="0.37965572"/>
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                           id="a33"
                           x3="6.3395"
                           xFract="0.75112559"
                           y3="2.10233"
                           yFract="0.24909123"
                           z3="6.35803"
                           zFract="0.28613996"/>
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                           xFract="0.50310664"
                           y3="6.34043"
                           yFract="0.75123578"
                           z3="4.20446"
                           zFract="0.18921962"/>
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                           x3="6.46606"
                           xFract="0.76612085"
                           y3="4.21668"
                           yFract="0.49960664"
                           z3="8.41245"
                           zFract="0.37859811"/>
                     <atom elementType="Zn"
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                           xFract="0.24798815"
                           y3="4.18938"
                           yFract="0.49637204"
                           z3="4.19847"
                           zFract="0.18895005"/>
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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="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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"
                           id="a40"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a41"
                           x3="0.00918"
                           xFract="0.00108768"
                           y3="0.01758"
                           yFract="0.00208294"
                           z3="6.38331"
                           zFract="0.28727768"/>
                     <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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                           x3="0.02641"
                           xFract="0.00312915"
                           y3="2.18683"
                           yFract="0.25910308"
                           z3="6.47171"
                           zFract="0.29125608"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.10861"
                           xFract="0.24983531"
                           y3="-0.00112"
                           yFract="-0.0001327"
                           z3="6.48004"
                           zFract="0.29163096"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.01952962"
                           y3="0.00756"
                           yFract="0.00089573"
                           z3="4.22938"
                           zFract="0.19034113"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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="4.1487"
                           xFract="0.49155213"
                           y3="4.26146"
                           yFract="0.50491232"
                           z3="9.83292"
                           zFract="0.44252565"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11217"
                           xFract="0.25025711"
                           y3="0.01603"
                           yFract="0.00189929"
                           z3="4.20639"
                           zFract="0.18930648"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09298"
                           xFract="0.24798341"
                           y3="2.08692"
                           yFract="0.2472654"
                           z3="6.40746"
                           zFract="0.28836454"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.08825"
                           xFract="0.24742299"
                           y3="0.00499"
                           yFract="0.00059123"
                           z3="8.53065"
                           zFract="0.38391764"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00541"
                           xFract="0.000641"
                           y3="2.09708"
                           yFract="0.24846919"
                           z3="8.54786"
                           zFract="0.38469217"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43507"
                           xFract="0.99941588"
                           y3="6.3199"
                           yFract="0.74880332"
                           z3="4.25183"
                           zFract="0.19135149"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.96988"
                           xFract="0.2333981"
                           y3="4.22534"
                           yFract="0.5006327"
                           z3="8.42379"
                           zFract="0.37910846"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43278"
                           xFract="0.99914455"
                           y3="2.10651"
                           yFract="0.24958649"
                           z3="4.19025"
                           zFract="0.18858011"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35791"
                           xFract="0.75330687"
                           y3="4.22778"
                           yFract="0.5009218"
                           z3="4.19879"
                           zFract="0.18896445"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3391"
                           xFract="0.7510782"
                           y3="0.0248"
                           yFract="0.00293839"
                           z3="8.52167"
                           zFract="0.3835135"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19675"
                           xFract="0.49724526"
                           y3="2.07868"
                           yFract="0.2462891"
                           z3="4.24516"
                           zFract="0.19105131"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14927"
                           xFract="0.25465284"
                           y3="6.34541"
                           yFract="0.75182583"
                           z3="6.37442"
                           zFract="0.28687759"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03626"
                           xFract="0.00429621"
                           y3="6.35373"
                           yFract="0.75281161"
                           z3="8.52111"
                           zFract="0.3834883"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30919"
                           xFract="0.74753436"
                           y3="6.34119"
                           yFract="0.75132583"
                           z3="6.39531"
                           zFract="0.28781773"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19527"
                           xFract="0.49706991"
                           y3="6.48058"
                           yFract="0.76784123"
                           z3="8.60476"
                           zFract="0.38725293"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.03148"
                           xFract="0.00372986"
                           y3="4.22298"
                           yFract="0.50035308"
                           z3="6.36679"
                           zFract="0.2865342"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22298"
                           xFract="0.50035308"
                           y3="4.24637"
                           yFract="0.50312441"
                           z3="6.28511"
                           zFract="0.28285824"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32682"
                           xFract="0.74962322"
                           y3="8.40269"
                           yFract="0.99557938"
                           z3="4.21375"
                           zFract="0.18963771"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21713"
                           xFract="0.49965995"
                           y3="8.40247"
                           yFract="0.99555332"
                           z3="6.36884"
                           zFract="0.28662646"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18495"
                           xFract="0.49584716"
                           y3="2.02204"
                           yFract="0.2395782"
                           z3="8.44254"
                           zFract="0.3799523"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33984"
                           xFract="0.75116588"
                           y3="2.10085"
                           yFract="0.24891588"
                           z3="6.35758"
                           zFract="0.28611971"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24658"
                           xFract="0.50314929"
                           y3="6.33746"
                           yFract="0.75088389"
                           z3="4.20457"
                           zFract="0.18922457"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.46344"
                           xFract="0.76581043"
                           y3="4.21816"
                           yFract="0.49978199"
                           z3="8.41982"
                           zFract="0.37892979"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09598"
                           xFract="0.24833886"
                           y3="4.18923"
                           yFract="0.49635427"
                           z3="4.19845"
                           zFract="0.18894914"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00959"
                           xFract="0.00113626"
                           y3="0.01756"
                           yFract="0.00208057"
                           z3="6.38236"
                           zFract="0.28723492"/>
                     <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="0.02677"
                           xFract="0.0031718"
                           y3="2.18714"
                           yFract="0.25913981"
                           z3="6.47175"
                           zFract="0.29125788"/>
                     <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="2.11071"
                           xFract="0.25008412"
                           y3="-0.00127"
                           yFract="-0.00015047"
                           z3="6.47964"
                           zFract="0.29161296"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.16487"
                           xFract="0.01953436"
                           y3="0.00764"
                           yFract="0.00090521"
                           z3="4.22978"
                           zFract="0.19035914"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00679"
                           xFract="0.0008045"
                           y3="0.01003"
                           yFract="0.00118839"
                           z3="8.60194"
                           zFract="0.38712601"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08724"
                           xFract="0.24730332"
                           y3="1.99129"
                           yFract="0.23593483"
                           z3="4.34873"
                           zFract="0.19571242"/>
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                           xFract="0.24690758"
                           y3="2.1281"
                           yFract="0.25214455"
                           z3="8.52165"
                           zFract="0.3835126"/>
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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="0.49792773"
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                           yFract="0.25357938"
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                           zFract="0.28521647"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="8.42447"
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                           xFract="0.7500"
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                           yFract="0.25054028"
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                           yFract="0.25206517"
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                           xFract="0.00258412"
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                           xFract="0.2500"
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                           xFract="0.26411493"
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                           yFract="0.50102725"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.20">
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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="0.49156043"
                           y3="4.25742"
                           yFract="0.50443365"
                           z3="9.84868"
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                           y3="0.01505"
                           yFract="0.00178318"
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                           zFract="0.18937309"/>
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                           xFract="0.24803318"
                           y3="2.08578"
                           yFract="0.24713033"
                           z3="6.40671"
                           zFract="0.28833078"/>
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                           x3="2.1037"
                           xFract="0.24925355"
                           y3="0.00564"
                           yFract="0.00066825"
                           z3="8.53251"
                           zFract="0.38400135"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00897"
                           xFract="0.0010628"
                           y3="2.10966"
                           yFract="0.24995972"
                           z3="8.54929"
                           zFract="0.38475653"/>
                     <atom elementType="Ni"
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                           x3="8.43445"
                           xFract="0.99934242"
                           y3="6.31987"
                           yFract="0.74879976"
                           z3="4.25327"
                           zFract="0.19141629"/>
                     <atom elementType="Ni"
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                           x3="1.97108"
                           xFract="0.23354028"
                           y3="4.22546"
                           yFract="0.50064692"
                           z3="8.43484"
                           zFract="0.37960576"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43214"
                           xFract="0.99906872"
                           y3="2.10612"
                           yFract="0.24954028"
                           z3="4.19141"
                           zFract="0.18863231"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35391"
                           xFract="0.75283294"
                           y3="4.22799"
                           yFract="0.50094668"
                           z3="4.19748"
                           zFract="0.18890549"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32588"
                           xFract="0.74951185"
                           y3="0.02356"
                           yFract="0.00279147"
                           z3="8.52588"
                           zFract="0.38370297"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19712"
                           xFract="0.4972891"
                           y3="2.08266"
                           yFract="0.24676066"
                           z3="4.24259"
                           zFract="0.19093564"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14847"
                           xFract="0.25455806"
                           y3="6.34542"
                           yFract="0.75182701"
                           z3="6.37652"
                           zFract="0.2869721"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03754"
                           xFract="0.00444787"
                           y3="6.33993"
                           yFract="0.75117654"
                           z3="8.52352"
                           zFract="0.38359676"/>
                     <atom elementType="Mg"
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                           x3="6.30969"
                           xFract="0.7475936"
                           y3="6.34217"
                           yFract="0.75144194"
                           z3="6.39529"
                           zFract="0.28781683"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49726422"
                           y3="6.47485"
                           yFract="0.76716232"
                           z3="8.61231"
                           zFract="0.38759271"/>
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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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.03113"
                           xFract="0.00368839"
                           y3="4.22263"
                           yFract="0.50031161"
                           z3="6.37331"
                           zFract="0.28682763"/>
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                           id="a29"
                           x3="4.22712"
                           xFract="0.5008436"
                           y3="4.24341"
                           yFract="0.5027737"
                           z3="6.2919"
                           zFract="0.28316382"/>
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                           x3="6.32662"
                           xFract="0.74959953"
                           y3="8.40211"
                           yFract="0.99551066"
                           z3="4.21533"
                           zFract="0.18970882"/>
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                           x3="4.21675"
                           xFract="0.49961493"
                           y3="8.40419"
                           yFract="0.99575711"
                           z3="6.37613"
                           zFract="0.28695455"/>
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                           x3="4.18396"
                           xFract="0.49572986"
                           y3="2.02352"
                           yFract="0.23975355"
                           z3="8.45361"
                           zFract="0.3804505"/>
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                           x3="6.3404"
                           xFract="0.75123223"
                           y3="2.09847"
                           yFract="0.24863389"
                           z3="6.3569"
                           zFract="0.28608911"/>
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                           xFract="0.50321327"
                           y3="6.33272"
                           yFract="0.75032227"
                           z3="4.20489"
                           zFract="0.18923897"/>
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                           xFract="0.76524763"
                           y3="4.22058"
                           yFract="0.50006872"
                           z3="8.43216"
                           zFract="0.37948515"/>
                     <atom elementType="Zn"
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                           xFract="0.24889336"
                           y3="4.1890"
                           yFract="0.49632701"
                           z3="4.19864"
                           zFract="0.1889577"/>
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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="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
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                     <bond atomRefs2="a23 a49" order="S"/>
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                     <bond atomRefs2="a23 a66" order="S"/>
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                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
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                     <bond atomRefs2="a27 a79" order="S"/>
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                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
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                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
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                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
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                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
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                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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="4.14882"
                           xFract="0.49156635"
                           y3="4.25437"
                           yFract="0.50407227"
                           z3="9.86058"
                           zFract="0.44377048"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11572"
                           xFract="0.25067773"
                           y3="0.01431"
                           yFract="0.0016955"
                           z3="4.20899"
                           zFract="0.18942349"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09371"
                           xFract="0.24806991"
                           y3="2.08492"
                           yFract="0.24702844"
                           z3="6.40614"
                           zFract="0.28830513"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11537"
                           xFract="0.25063626"
                           y3="0.00613"
                           yFract="0.0007263"
                           z3="8.53392"
                           zFract="0.38406481"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01167"
                           xFract="0.0013827"
                           y3="2.11916"
                           yFract="0.25108531"
                           z3="8.55036"
                           zFract="0.38480468"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43399"
                           xFract="0.99928791"
                           y3="6.31985"
                           yFract="0.74879739"
                           z3="4.25436"
                           zFract="0.19146535"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.97198"
                           xFract="0.23364692"
                           y3="4.22554"
                           yFract="0.5006564"
                           z3="8.44319"
                           zFract="0.37998155"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43165"
                           xFract="0.99901066"
                           y3="2.10582"
                           yFract="0.24950474"
                           z3="4.19229"
                           zFract="0.18867192"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3509"
                           xFract="0.7524763"
                           y3="4.22814"
                           yFract="0.50096445"
                           z3="4.19649"
                           zFract="0.18886094"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3159"
                           xFract="0.74832938"
                           y3="0.02263"
                           yFract="0.00268128"
                           z3="8.52906"
                           zFract="0.38384608"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19741"
                           xFract="0.49732346"
                           y3="2.08566"
                           yFract="0.24711611"
                           z3="4.24065"
                           zFract="0.19084833"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.14787"
                           xFract="0.25448697"
                           y3="6.34543"
                           yFract="0.7518282"
                           z3="6.3781"
                           zFract="0.2870432"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0385"
                           xFract="0.00456161"
                           y3="6.32951"
                           yFract="0.74994194"
                           z3="8.52535"
                           zFract="0.38367912"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31007"
                           xFract="0.74763863"
                           y3="6.34292"
                           yFract="0.75153081"
                           z3="6.39528"
                           zFract="0.28781638"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19816"
                           xFract="0.49741232"
                           y3="6.47053"
                           yFract="0.76665047"
                           z3="8.61802"
                           zFract="0.38784968"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.03086"
                           xFract="0.0036564"
                           y3="4.22237"
                           yFract="0.50028081"
                           z3="6.37823"
                           zFract="0.28704905"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23025"
                           xFract="0.50121445"
                           y3="4.24117"
                           yFract="0.50250829"
                           z3="6.29702"
                           zFract="0.28339424"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32648"
                           xFract="0.74958294"
                           y3="8.40167"
                           yFract="0.99545853"
                           z3="4.21652"
                           zFract="0.18976238"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21646"
                           xFract="0.49958057"
                           y3="8.40548"
                           yFract="0.99590995"
                           z3="6.38163"
                           zFract="0.28720207"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18321"
                           xFract="0.495641"
                           y3="2.02464"
                           yFract="0.23988626"
                           z3="8.46196"
                           zFract="0.38082628"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34082"
                           xFract="0.75128199"
                           y3="2.09668"
                           yFract="0.2484218"
                           z3="6.35639"
                           zFract="0.28606616"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24752"
                           xFract="0.50326066"
                           y3="6.32914"
                           yFract="0.7498981"
                           z3="4.20514"
                           zFract="0.18925023"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.4551"
                           xFract="0.76482227"
                           y3="4.22241"
                           yFract="0.50028555"
                           z3="8.44148"
                           zFract="0.37990459"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10419"
                           xFract="0.24931161"
                           y3="4.18883"
                           yFract="0.49630687"
                           z3="4.19879"
                           zFract="0.18896445"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01086"
                           xFract="0.00128673"
                           y3="0.01748"
                           yFract="0.00207109"
                           z3="6.3805"
                           zFract="0.28715122"/>
                     <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="0.02787"
                           xFract="0.00330213"
                           y3="2.18797"
                           yFract="0.25923815"
                           z3="6.47169"
                           zFract="0.29125518"/>
                     <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="2.11694"
                           xFract="0.25082227"
                           y3="-0.00172"
                           yFract="-0.00020379"
                           z3="6.47837"
                           zFract="0.29155581"/>
                     <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="0.16525"
                           xFract="0.01957938"
                           y3="0.00786"
                           yFract="0.00093128"
                           z3="4.23096"
                           zFract="0.19041224"/>
                     <atom elementType="O"
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                           x3="0.00454"
                           xFract="0.00053791"
                           y3="0.00938"
                           yFract="0.00111137"
                           z3="8.59845"
                           zFract="0.38696895"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24695261"
                           y3="1.98773"
                           yFract="0.23551303"
                           z3="4.34965"
                           zFract="0.19575383"/>
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                           xFract="0.24669431"
                           y3="2.12537"
                           yFract="0.25182109"
                           z3="8.5137"
                           zFract="0.38315482"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4979218"
                           y3="2.1487"
                           yFract="0.25458531"
                           z3="6.34945"
                           zFract="0.28575383"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75145379"
                           y3="8.42523"
                           yFract="0.99825"
                           z3="6.43022"
                           zFract="0.28938884"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.48033294"
                           y3="0.02522"
                           yFract="0.00298815"
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                           zFract="0.18642889"/>
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                           xFract="0.50024289"
                           y3="0.04093"
                           yFract="0.00484953"
                           z3="8.79492"
                           zFract="0.39581098"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32401"
                           xFract="0.74929028"
                           y3="2.10951"
                           yFract="0.24994194"
                           z3="4.21145"
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                     <atom elementType="O"
                           id="a61"
                           x3="6.3405"
                           xFract="0.75124408"
                           y3="2.13343"
                           yFract="0.25277607"
                           z3="8.54018"
                           zFract="0.38434653"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a63"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a38 a79" order="S"/>
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                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a45" 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="4.15084"
                           xFract="0.49180569"
                           y3="4.2376"
                           yFract="0.50208531"
                           z3="9.89267"
                           zFract="0.44521467"/>
                     <atom elementType="Ni"
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                           x3="2.11458"
                           xFract="0.25054265"
                           y3="0.01367"
                           yFract="0.00161967"
                           z3="4.21181"
                           zFract="0.18955041"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09726"
                           xFract="0.24849052"
                           y3="2.08594"
                           yFract="0.24714929"
                           z3="6.40451"
                           zFract="0.28823177"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13541"
                           xFract="0.25301066"
                           y3="0.0069"
                           yFract="0.00081754"
                           z3="8.5342"
                           zFract="0.38407741"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01684"
                           xFract="0.00199526"
                           y3="2.12694"
                           yFract="0.25200711"
                           z3="8.54634"
                           zFract="0.38462376"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43626"
                           xFract="0.99955687"
                           y3="6.3163"
                           yFract="0.74837678"
                           z3="4.25586"
                           zFract="0.19153285"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.9949"
                           xFract="0.23636256"
                           y3="4.22935"
                           yFract="0.50110782"
                           z3="8.46526"
                           zFract="0.3809748"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43248"
                           xFract="0.999109"
                           y3="2.10934"
                           yFract="0.2499218"
                           z3="4.19546"
                           zFract="0.18881458"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35066"
                           xFract="0.75244787"
                           y3="4.22961"
                           yFract="0.50113863"
                           z3="4.20631"
                           zFract="0.18930288"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30459"
                           xFract="0.74698934"
                           y3="0.02049"
                           yFract="0.00242773"
                           z3="8.52797"
                           zFract="0.38379703"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19542"
                           xFract="0.49708768"
                           y3="2.08438"
                           yFract="0.24696445"
                           z3="4.24877"
                           zFract="0.19121377"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15192"
                           xFract="0.25496682"
                           y3="6.34164"
                           yFract="0.75137915"
                           z3="6.38048"
                           zFract="0.28715032"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04334"
                           xFract="0.00513507"
                           y3="6.32055"
                           yFract="0.74888033"
                           z3="8.52196"
                           zFract="0.38352655"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3091"
                           xFract="0.7475237"
                           y3="6.33948"
                           yFract="0.75112322"
                           z3="6.39101"
                           zFract="0.28762421"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19965"
                           xFract="0.49758886"
                           y3="6.44951"
                           yFract="0.76415995"
                           z3="8.63711"
                           zFract="0.38870882"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02781"
                           xFract="0.00329502"
                           y3="4.2204"
                           yFract="0.50004739"
                           z3="6.39459"
                           zFract="0.28778533"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22898"
                           xFract="0.50106398"
                           y3="4.24024"
                           yFract="0.5023981"
                           z3="6.34036"
                           zFract="0.28534473"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32176"
                           xFract="0.7490237"
                           y3="8.40209"
                           yFract="0.99550829"
                           z3="4.21947"
                           zFract="0.18989514"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21173"
                           xFract="0.49902014"
                           y3="8.4113"
                           yFract="0.99659953"
                           z3="6.40057"
                           zFract="0.28805446"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18279"
                           xFract="0.49559123"
                           y3="2.05198"
                           yFract="0.24312559"
                           z3="8.49005"
                           zFract="0.38209046"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34222"
                           xFract="0.75144787"
                           y3="2.09603"
                           yFract="0.24834479"
                           z3="6.35789"
                           zFract="0.28613366"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24529"
                           xFract="0.50299645"
                           y3="6.32639"
                           yFract="0.74957227"
                           z3="4.21327"
                           zFract="0.18961611"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.42403"
                           xFract="0.761141"
                           y3="4.22522"
                           yFract="0.50061848"
                           z3="8.46977"
                           zFract="0.38117777"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10363"
                           xFract="0.24924526"
                           y3="4.18935"
                           yFract="0.49636848"
                           z3="4.20892"
                           zFract="0.18942034"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01439"
                           xFract="0.00170498"
                           y3="0.01737"
                           yFract="0.00205806"
                           z3="6.40047"
                           zFract="0.28804995"/>
                     <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="0.03052"
                           xFract="0.00361611"
                           y3="2.18759"
                           yFract="0.25919313"
                           z3="6.46863"
                           zFract="0.29111746"/>
                     <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="2.13003"
                           xFract="0.25237322"
                           y3="-0.00282"
                           yFract="-0.00033412"
                           z3="6.47582"
                           zFract="0.29144104"/>
                     <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="0.17194"
                           xFract="0.02037204"
                           y3="0.00768"
                           yFract="0.00090995"
                           z3="4.23428"
                           zFract="0.19056166"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00234"
                           xFract="0.00027725"
                           y3="0.00702"
                           yFract="0.00083175"
                           z3="8.58357"
                           zFract="0.38629928"/>
                     <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"
                           id="a50"
                           x3="2.08459"
                           xFract="0.24698934"
                           y3="1.98188"
                           yFract="0.23481991"
                           z3="4.35038"
                           zFract="0.19578668"/>
                     <atom elementType="O"
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                           x3="2.08151"
                           xFract="0.24662441"
                           y3="2.12803"
                           yFract="0.25213626"
                           z3="8.50515"
                           zFract="0.38277003"/>
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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="4.2021"
                           xFract="0.49787915"
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                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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="4.15101"
                           xFract="0.49182583"
                           y3="4.23285"
                           yFract="0.50152251"
                           z3="9.91451"
                           zFract="0.44619757"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11453"
                           xFract="0.25053673"
                           y3="0.01349"
                           yFract="0.00159834"
                           z3="4.21247"
                           zFract="0.18958011"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09837"
                           xFract="0.24862204"
                           y3="2.08648"
                           yFract="0.24721327"
                           z3="6.40435"
                           zFract="0.28822457"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.14026"
                           xFract="0.25358531"
                           y3="0.00711"
                           yFract="0.00084242"
                           z3="8.53395"
                           zFract="0.38406616"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01801"
                           xFract="0.00213389"
                           y3="2.12825"
                           yFract="0.25216232"
                           z3="8.54457"
                           zFract="0.3845441"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43699"
                           xFract="0.99964336"
                           y3="6.31564"
                           yFract="0.74829858"
                           z3="4.25615"
                           zFract="0.1915459"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.00104"
                           xFract="0.23709005"
                           y3="4.23057"
                           yFract="0.50125237"
                           z3="8.4717"
                           zFract="0.38126463"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43278"
                           xFract="0.99914455"
                           y3="2.11008"
                           yFract="0.25000948"
                           z3="4.19633"
                           zFract="0.18885374"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3508"
                           xFract="0.75246445"
                           y3="4.22987"
                           yFract="0.50116943"
                           z3="4.20968"
                           zFract="0.18945455"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30245"
                           xFract="0.74673578"
                           y3="0.01999"
                           yFract="0.00236848"
                           z3="8.52651"
                           zFract="0.38373132"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19482"
                           xFract="0.49701659"
                           y3="2.08396"
                           yFract="0.24691469"
                           z3="4.25209"
                           zFract="0.19136319"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15333"
                           xFract="0.25513389"
                           y3="6.34051"
                           yFract="0.75124526"
                           z3="6.38088"
                           zFract="0.28716832"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04452"
                           xFract="0.00527488"
                           y3="6.31925"
                           yFract="0.7487263"
                           z3="8.52022"
                           zFract="0.38344824"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3087"
                           xFract="0.7474763"
                           y3="6.33818"
                           yFract="0.75096919"
                           z3="6.38971"
                           zFract="0.28756571"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1999"
                           xFract="0.49761848"
                           y3="6.44396"
                           yFract="0.76350237"
                           z3="8.64274"
                           zFract="0.3889622"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02679"
                           xFract="0.00317417"
                           y3="4.2197"
                           yFract="0.49996445"
                           z3="6.39995"
                           zFract="0.28802655"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22853"
                           xFract="0.50101066"
                           y3="4.2406"
                           yFract="0.50244076"
                           z3="6.35292"
                           zFract="0.28590999"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32032"
                           xFract="0.74885308"
                           y3="8.4025"
                           yFract="0.99555687"
                           z3="4.22022"
                           zFract="0.18992889"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21019"
                           xFract="0.49883768"
                           y3="8.41304"
                           yFract="0.99680569"
                           z3="6.40646"
                           zFract="0.28831953"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18284"
                           xFract="0.49559716"
                           y3="2.0598"
                           yFract="0.24405213"
                           z3="8.49819"
                           zFract="0.3824568"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3426"
                           xFract="0.75149289"
                           y3="2.09627"
                           yFract="0.24837322"
                           z3="6.35836"
                           zFract="0.28615482"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24437"
                           xFract="0.50288744"
                           y3="6.32611"
                           yFract="0.7495391"
                           z3="4.21569"
                           zFract="0.18972502"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.41516"
                           xFract="0.76009005"
                           y3="4.22618"
                           yFract="0.50073223"
                           z3="8.47782"
                           zFract="0.38154005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10334"
                           xFract="0.2492109"
                           y3="4.18953"
                           yFract="0.49638981"
                           z3="4.21225"
                           zFract="0.18957021"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01546"
                           xFract="0.00183175"
                           y3="0.01726"
                           yFract="0.00204502"
                           z3="6.40703"
                           zFract="0.28834518"/>
                     <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="0.03138"
                           xFract="0.00371801"
                           y3="2.18701"
                           yFract="0.25912441"
                           z3="6.4672"
                           zFract="0.29105311"/>
                     <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="2.13385"
                           xFract="0.25282583"
                           y3="-0.00323"
                           yFract="-0.0003827"
                           z3="6.47505"
                           zFract="0.29140639"/>
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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="0.17368"
                           xFract="0.0205782"
                           y3="0.00767"
                           yFract="0.00090877"
                           z3="4.23593"
                           zFract="0.19063591"/>
                     <atom elementType="O"
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                           x3="0.00141"
                           xFract="0.00016706"
                           y3="0.00583"
                           yFract="0.00069076"
                           z3="8.57858"
                           zFract="0.38607471"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24705213"
                           y3="1.98059"
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                           xFract="0.5000"
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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="0.49185427"
                           y3="4.22571"
                           yFract="0.50067654"
                           z3="9.94726"
                           zFract="0.44767147"/>
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                           xFract="0.25052725"
                           y3="0.01322"
                           yFract="0.00156635"
                           z3="4.21345"
                           zFract="0.18962421"/>
                     <atom elementType="Ni"
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                           x3="2.10003"
                           xFract="0.24881872"
                           y3="2.08729"
                           yFract="0.24730924"
                           z3="6.40411"
                           zFract="0.28821377"/>
                     <atom elementType="Ni"
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                           x3="2.14754"
                           xFract="0.25444787"
                           y3="0.00743"
                           yFract="0.00088033"
                           z3="8.53359"
                           zFract="0.38404995"/>
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                           id="a5"
                           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="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.01976"
                           xFract="0.00234123"
                           y3="2.13022"
                           yFract="0.25239573"
                           z3="8.54191"
                           zFract="0.38442439"/>
                     <atom elementType="Ni"
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                           x3="8.43809"
                           xFract="0.9997737"
                           y3="6.31465"
                           yFract="0.74818128"
                           z3="4.25658"
                           zFract="0.19156526"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01026"
                           xFract="0.23818246"
                           y3="4.23238"
                           yFract="0.50146682"
                           z3="8.48136"
                           zFract="0.38169937"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43322"
                           xFract="0.99919668"
                           y3="2.11117"
                           yFract="0.25013863"
                           z3="4.19764"
                           zFract="0.18891269"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3510"
                           xFract="0.75248815"
                           y3="4.23026"
                           yFract="0.50121564"
                           z3="4.21474"
                           zFract="0.18968227"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.29926"
                           xFract="0.74635782"
                           y3="0.01924"
                           yFract="0.00227962"
                           z3="8.52433"
                           zFract="0.38363321"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19392"
                           xFract="0.49690995"
                           y3="2.08332"
                           yFract="0.24683886"
                           z3="4.25705"
                           zFract="0.19158641"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15546"
                           xFract="0.25538626"
                           y3="6.33882"
                           yFract="0.75104502"
                           z3="6.38147"
                           zFract="0.28719487"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0463"
                           xFract="0.00548578"
                           y3="6.31729"
                           yFract="0.74849408"
                           z3="8.51761"
                           zFract="0.38333078"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3081"
                           xFract="0.74740521"
                           y3="6.33622"
                           yFract="0.75073697"
                           z3="6.38776"
                           zFract="0.28747795"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.20028"
                           xFract="0.49766351"
                           y3="6.43564"
                           yFract="0.76251659"
                           z3="8.6512"
                           zFract="0.38934293"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.02525"
                           xFract="0.00299171"
                           y3="4.21864"
                           yFract="0.49983886"
                           z3="6.4080"
                           zFract="0.28838884"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22785"
                           xFract="0.50093009"
                           y3="4.24115"
                           yFract="0.50250592"
                           z3="6.37175"
                           zFract="0.28675743"/>
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                           id="a30"
                           x3="6.31816"
                           xFract="0.74859716"
                           y3="8.40312"
                           yFract="0.99563033"
                           z3="4.22134"
                           zFract="0.1899793"/>
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                           id="a31"
                           x3="4.20788"
                           xFract="0.49856398"
                           y3="8.41566"
                           yFract="0.99711611"
                           z3="6.41529"
                           zFract="0.28871692"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18292"
                           xFract="0.49560664"
                           y3="2.07152"
                           yFract="0.24544076"
                           z3="8.5104"
                           zFract="0.3830063"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34317"
                           xFract="0.75156043"
                           y3="2.09662"
                           yFract="0.24841469"
                           z3="6.35907"
                           zFract="0.28618677"/>
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                           xFract="0.50272393"
                           y3="6.32569"
                           yFract="0.74948934"
                           z3="4.21931"
                           zFract="0.18988794"/>
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                           x3="6.40184"
                           xFract="0.75851185"
                           y3="4.22762"
                           yFract="0.50090284"
                           z3="8.4899"
                           zFract="0.38208371"/>
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                           x3="2.10291"
                           xFract="0.24915995"
                           y3="4.1898"
                           yFract="0.4964218"
                           z3="4.21725"
                           zFract="0.18979523"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0020237"
                           y3="0.01709"
                           yFract="0.00202488"
                           z3="6.41687"
                           zFract="0.28878803"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.03267"
                           xFract="0.00387085"
                           y3="2.18614"
                           yFract="0.25902133"
                           z3="6.46505"
                           zFract="0.29095635"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13957"
                           xFract="0.25350355"
                           y3="-0.00385"
                           yFract="-0.00045616"
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                     <bond atomRefs2="a23 a46" order="S"/>
                     <bond atomRefs2="a23 a66" 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 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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="4.15115"
                           xFract="0.49184242"
                           y3="4.22994"
                           yFract="0.50117773"
                           z3="9.92798"
                           zFract="0.44680378"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11473"
                           xFract="0.25056043"
                           y3="0.0134"
                           yFract="0.00158768"
                           z3="4.21276"
                           zFract="0.18959316"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09903"
                           xFract="0.24870024"
                           y3="2.08691"
                           yFract="0.24726422"
                           z3="6.4045"
                           zFract="0.28823132"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.14253"
                           xFract="0.25385427"
                           y3="0.00724"
                           yFract="0.00085782"
                           z3="8.53365"
                           zFract="0.38405266"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01847"
                           xFract="0.00218839"
                           y3="2.12866"
                           yFract="0.2522109"
                           z3="8.54325"
                           zFract="0.3844847"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.4374"
                           xFract="0.99969194"
                           y3="6.31556"
                           yFract="0.7482891"
                           z3="4.25624"
                           zFract="0.19154995"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.0039"
                           xFract="0.23742891"
                           y3="4.23127"
                           yFract="0.50133531"
                           z3="8.47536"
                           zFract="0.38142934"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43295"
                           xFract="0.99916469"
                           y3="2.11024"
                           yFract="0.25002844"
                           z3="4.19678"
                           zFract="0.18887399"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35091"
                           xFract="0.75247749"
                           y3="4.22989"
                           yFract="0.5011718"
                           z3="4.21173"
                           zFract="0.1895468"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30177"
                           xFract="0.74665521"
                           y3="0.01978"
                           yFract="0.0023436"
                           z3="8.52508"
                           zFract="0.38366697"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19451"
                           xFract="0.49697986"
                           y3="2.08382"
                           yFract="0.2468981"
                           z3="4.2544"
                           zFract="0.19146715"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1542"
                           xFract="0.25523697"
                           y3="6.33989"
                           yFract="0.7511718"
                           z3="6.38096"
                           zFract="0.28717192"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04502"
                           xFract="0.00533412"
                           y3="6.31909"
                           yFract="0.74870735"
                           z3="8.51885"
                           zFract="0.38338659"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30842"
                           xFract="0.74744313"
                           y3="6.33732"
                           yFract="0.7508673"
                           z3="6.3890"
                           zFract="0.28753375"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19995"
                           xFract="0.49762441"
                           y3="6.44134"
                           yFract="0.76319194"
                           z3="8.64599"
                           zFract="0.38910846"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02616"
                           xFract="0.00309953"
                           y3="4.21923"
                           yFract="0.49990877"
                           z3="6.40337"
                           zFract="0.28818047"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22836"
                           xFract="0.50099052"
                           y3="4.24117"
                           yFract="0.50250829"
                           z3="6.35964"
                           zFract="0.28621242"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31952"
                           xFract="0.74875829"
                           y3="8.40289"
                           yFract="0.99560308"
                           z3="4.22058"
                           zFract="0.18994509"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20927"
                           xFract="0.49872867"
                           y3="8.41403"
                           yFract="0.99692299"
                           z3="6.41003"
                           zFract="0.2884802"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18296"
                           xFract="0.49561137"
                           y3="2.06369"
                           yFract="0.24451303"
                           z3="8.50271"
                           zFract="0.38266022"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34278"
                           xFract="0.75151422"
                           y3="2.09662"
                           yFract="0.24841469"
                           z3="6.35863"
                           zFract="0.28616697"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24373"
                           xFract="0.50281161"
                           y3="6.32619"
                           yFract="0.74954858"
                           z3="4.21699"
                           zFract="0.18978353"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.41055"
                           xFract="0.75954384"
                           y3="4.22684"
                           yFract="0.50081043"
                           z3="8.48226"
                           zFract="0.38173987"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10323"
                           xFract="0.24919787"
                           y3="4.18964"
                           yFract="0.49640284"
                           z3="4.21427"
                           zFract="0.18966112"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01608"
                           xFract="0.00190521"
                           y3="0.01713"
                           yFract="0.00202962"
                           z3="6.41092"
                           zFract="0.28852025"/>
                     <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="0.03192"
                           xFract="0.00378199"
                           y3="2.18636"
                           yFract="0.25904739"
                           z3="6.46607"
                           zFract="0.29100225"/>
                     <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="2.13598"
                           xFract="0.2530782"
                           y3="-0.00353"
                           yFract="-0.00041825"
                           z3="6.4746"
                           zFract="0.29138614"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.17446"
                           xFract="0.02067062"
                           y3="0.00769"
                           yFract="0.00091114"
                           z3="4.23726"
                           zFract="0.19069577"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00069"
                           xFract="0.00008175"
                           y3="0.00488"
                           yFract="0.0005782"
                           z3="8.57551"
                           zFract="0.38593654"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08564"
                           xFract="0.24711374"
                           y3="1.98016"
                           yFract="0.23461611"
                           z3="4.35098"
                           zFract="0.19581368"/>
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                           xFract="0.24666588"
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                           yFract="0.25243602"
                           z3="8.5027"
                           zFract="0.38265977"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49789455"
                           y3="2.16244"
                           yFract="0.25621327"
                           z3="6.38382"
                           zFract="0.28730063"/>
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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="0.74852844"
                           y3="8.42294"
                           yFract="0.99797867"
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                           zFract="0.28878218"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.48047275"
                           y3="0.02958"
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                           xFract="0.49927725"
                           y3="0.04892"
                           yFract="0.00579621"
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                           zFract="0.39529478"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74883057"
                           y3="2.10438"
                           yFract="0.24933412"
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                           xFract="0.75185545"
                           y3="2.14669"
                           yFract="0.25434716"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="0.01879"
                           xFract="0.0022263"
                           y3="6.27417"
                           yFract="0.74338507"
                           z3="6.40653"
                           zFract="0.28832268"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.22473"
                           xFract="0.2635936"
                           y3="4.22206"
                           yFract="0.50024408"
                           z3="6.41073"
                           zFract="0.2885117"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00270261"
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                           yFract="0.498891"
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                           xFract="0.00453673"
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                           yFract="0.49959834"
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                           x3="2.1100"
                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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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="0.49186611"
                           y3="4.22821"
                           yFract="0.50097275"
                           z3="9.93632"
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                           y3="0.01337"
                           yFract="0.00158412"
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                           y3="2.08739"
                           yFract="0.24732109"
                           z3="6.40517"
                           zFract="0.28826148"/>
                     <atom elementType="Ni"
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                           xFract="0.25381635"
                           y3="0.00733"
                           yFract="0.00086848"
                           z3="8.53308"
                           zFract="0.384027"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.00215166"
                           y3="2.12795"
                           yFract="0.25212678"
                           z3="8.54188"
                           zFract="0.38442304"/>
                     <atom elementType="Ni"
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                           xFract="0.99970853"
                           y3="6.31628"
                           yFract="0.74837441"
                           z3="4.25608"
                           zFract="0.19154275"/>
                     <atom elementType="Ni"
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                           xFract="0.23737441"
                           y3="4.23159"
                           yFract="0.50137322"
                           z3="8.47686"
                           zFract="0.38149685"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="8.43303"
                           xFract="0.99917417"
                           y3="2.10967"
                           yFract="0.2499609"
                           z3="4.19683"
                           zFract="0.18887624"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35106"
                           xFract="0.75249526"
                           y3="4.22956"
                           yFract="0.5011327"
                           z3="4.21291"
                           zFract="0.18959991"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30286"
                           xFract="0.74678436"
                           y3="0.0199"
                           yFract="0.00235782"
                           z3="8.52293"
                           zFract="0.38357021"/>
                     <atom elementType="Mg"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.19445"
                           xFract="0.49697275"
                           y3="2.08401"
                           yFract="0.24692062"
                           z3="4.25647"
                           zFract="0.19156031"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.25529976"
                           y3="6.33967"
                           yFract="0.75114573"
                           z3="6.38062"
                           zFract="0.28715662"/>
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                           x3="0.04475"
                           xFract="0.00530213"
                           y3="6.32055"
                           yFract="0.74888033"
                           z3="8.5173"
                           zFract="0.38331683"/>
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                           x3="6.30818"
                           xFract="0.74741469"
                           y3="6.33668"
                           yFract="0.75079147"
                           z3="6.38878"
                           zFract="0.28752385"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49759716"
                           y3="6.44164"
                           yFract="0.76322749"
                           z3="8.64742"
                           zFract="0.38917282"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.7500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00305332"
                           y3="4.21887"
                           yFract="0.49986611"
                           z3="6.40574"
                           zFract="0.28828713"/>
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                           id="a29"
                           x3="4.2285"
                           xFract="0.50100711"
                           y3="4.24232"
                           yFract="0.50264455"
                           z3="6.36134"
                           zFract="0.28628893"/>
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                           x3="6.31921"
                           xFract="0.74872156"
                           y3="8.40345"
                           yFract="0.99566943"
                           z3="4.22056"
                           zFract="0.18994419"/>
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                           xFract="0.49867062"
                           y3="8.41443"
                           yFract="0.99697038"
                           z3="6.41208"
                           zFract="0.28857246"/>
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                           xFract="0.49564573"
                           y3="2.06388"
                           yFract="0.24453555"
                           z3="8.5043"
                           zFract="0.38273177"/>
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                           xFract="0.75151422"
                           y3="2.09733"
                           yFract="0.24849882"
                           z3="6.35875"
                           zFract="0.28617237"/>
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                           xFract="0.50274408"
                           y3="6.32685"
                           yFract="0.74962678"
                           z3="4.21735"
                           zFract="0.18979973"/>
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                           xFract="0.75945261"
                           y3="4.22738"
                           yFract="0.50087441"
                           z3="8.48374"
                           zFract="0.38180648"/>
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                           xFract="0.24920853"
                           y3="4.1897"
                           yFract="0.49640995"
                           z3="4.21542"
                           zFract="0.18971287"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
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                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
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                     <bond atomRefs2="a29 a53" order="S"/>
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                     <bond atomRefs2="a31 a73" order="S"/>
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                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
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                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="4.15252"
                           xFract="0.49200474"
                           y3="4.21785"
                           yFract="0.49974526"
                           z3="9.98633"
                           zFract="0.44942979"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11948"
                           xFract="0.25112322"
                           y3="0.0132"
                           yFract="0.00156398"
                           z3="4.21209"
                           zFract="0.18956301"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10158"
                           xFract="0.24900237"
                           y3="2.09029"
                           yFract="0.24766469"
                           z3="6.40921"
                           zFract="0.28844329"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.14027"
                           xFract="0.25358649"
                           y3="0.00787"
                           yFract="0.00093246"
                           z3="8.52967"
                           zFract="0.38387354"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0163"
                           xFract="0.00193128"
                           y3="2.1237"
                           yFract="0.25162322"
                           z3="8.53368"
                           zFract="0.38405401"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43837"
                           xFract="0.99980687"
                           y3="6.32066"
                           yFract="0.74889336"
                           z3="4.25515"
                           zFract="0.1915009"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.00066"
                           xFract="0.23704502"
                           y3="4.23353"
                           yFract="0.50160308"
                           z3="8.4859"
                           zFract="0.38190369"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43353"
                           xFract="0.99923341"
                           y3="2.10622"
                           yFract="0.24955213"
                           z3="4.19717"
                           zFract="0.18889154"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35192"
                           xFract="0.75259716"
                           y3="4.22757"
                           yFract="0.50089692"
                           z3="4.21999"
                           zFract="0.18991854"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30937"
                           xFract="0.74755569"
                           y3="0.02062"
                           yFract="0.00244313"
                           z3="8.51001"
                           zFract="0.38298875"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19408"
                           xFract="0.49692891"
                           y3="2.08517"
                           yFract="0.24705806"
                           z3="4.2689"
                           zFract="0.19211971"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15789"
                           xFract="0.25567417"
                           y3="6.33836"
                           yFract="0.75099052"
                           z3="6.37859"
                           zFract="0.28706526"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04317"
                           xFract="0.00511493"
                           y3="6.32926"
                           yFract="0.74991232"
                           z3="8.50804"
                           zFract="0.38290009"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30673"
                           xFract="0.74724289"
                           y3="6.3328"
                           yFract="0.75033175"
                           z3="6.38745"
                           zFract="0.287464"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19836"
                           xFract="0.49743602"
                           y3="6.44341"
                           yFract="0.7634372"
                           z3="8.65603"
                           zFract="0.38956031"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02348"
                           xFract="0.00278199"
                           y3="4.21671"
                           yFract="0.49961019"
                           z3="6.41995"
                           zFract="0.28892664"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22939"
                           xFract="0.50111256"
                           y3="4.24922"
                           yFract="0.50346209"
                           z3="6.37155"
                           zFract="0.28674842"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3174"
                           xFract="0.74850711"
                           y3="8.40683"
                           yFract="0.99606991"
                           z3="4.22046"
                           zFract="0.18993969"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20585"
                           xFract="0.49832346"
                           y3="8.41681"
                           yFract="0.99725237"
                           z3="6.42437"
                           zFract="0.28912556"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18495"
                           xFract="0.49584716"
                           y3="2.06501"
                           yFract="0.24466943"
                           z3="8.51386"
                           zFract="0.38316202"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34272"
                           xFract="0.75150711"
                           y3="2.10161"
                           yFract="0.24900592"
                           z3="6.35944"
                           zFract="0.28620342"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23977"
                           xFract="0.50234242"
                           y3="6.33078"
                           yFract="0.75009242"
                           z3="4.21948"
                           zFract="0.18989559"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.40515"
                           xFract="0.75890403"
                           y3="4.23067"
                           yFract="0.50126422"
                           z3="8.49266"
                           zFract="0.38220792"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10385"
                           xFract="0.24927133"
                           y3="4.19006"
                           yFract="0.49645261"
                           z3="4.22229"
                           zFract="0.19002205"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01792"
                           xFract="0.00212322"
                           y3="0.01568"
                           yFract="0.00185782"
                           z3="6.42507"
                           zFract="0.28915707"/>
                     <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="0.03426"
                           xFract="0.00405924"
                           y3="2.17861"
                           yFract="0.25812915"
                           z3="6.45702"
                           zFract="0.29059496"/>
                     <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="2.14155"
                           xFract="0.25373815"
                           y3="-0.00551"
                           yFract="-0.00065284"
                           z3="6.47305"
                           zFract="0.29131638"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.17279"
                           xFract="0.02047275"
                           y3="0.00826"
                           yFract="0.00097867"
                           z3="4.24834"
                           zFract="0.19119442"/>
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                           id="a48"
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                           xFract="-0.00055687"
                           y3="-0.00288"
                           yFract="-0.00034123"
                           z3="8.56246"
                           zFract="0.38534923"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24776185"
                           y3="1.98441"
                           yFract="0.23511967"
                           z3="4.3536"
                           zFract="0.19593159"/>
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                           xFract="0.2470545"
                           y3="2.13941"
                           yFract="0.2534846"
                           z3="8.50876"
                           zFract="0.38293249"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20384"
                           xFract="0.49808531"
                           y3="2.16994"
                           yFract="0.2571019"
                           z3="6.39738"
                           zFract="0.28791089"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74740047"
                           y3="8.42065"
                           yFract="0.99770735"
                           z3="6.42003"
                           zFract="0.28893024"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.48037441"
                           y3="0.02723"
                           yFract="0.0032263"
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                           zFract="0.18636544"/>
                     <atom elementType="O"
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                           x3="4.22192"
                           xFract="0.50022749"
                           y3="0.05132"
                           yFract="0.00608057"
                           z3="8.7860"
                           zFract="0.39540954"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31554"
                           xFract="0.74828673"
                           y3="2.10934"
                           yFract="0.2499218"
                           z3="4.21346"
                           zFract="0.18962466"/>
                     <atom elementType="O"
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                           x3="6.34105"
                           xFract="0.75130924"
                           y3="2.14355"
                           yFract="0.25397512"
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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="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a38 a79" order="S"/>
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                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a45" 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.36">
                  <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="4.15333"
                           xFract="0.49210071"
                           y3="4.21045"
                           yFract="0.49886848"
                           z3="10.03141"
                           zFract="0.4514586"/>
                     <atom elementType="Ni"
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                           x3="2.11841"
                           xFract="0.25099645"
                           y3="0.01404"
                           yFract="0.00166351"
                           z3="4.2137"
                           zFract="0.18963546"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10329"
                           xFract="0.24920498"
                           y3="2.09237"
                           yFract="0.24791114"
                           z3="6.41314"
                           zFract="0.28862016"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13917"
                           xFract="0.25345616"
                           y3="0.00827"
                           yFract="0.00097986"
                           z3="8.52846"
                           zFract="0.38381908"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01419"
                           xFract="0.00168128"
                           y3="2.12205"
                           yFract="0.25142773"
                           z3="8.52933"
                           zFract="0.38385824"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43782"
                           xFract="0.99974171"
                           y3="6.32308"
                           yFract="0.74918009"
                           z3="4.25526"
                           zFract="0.19150585"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.99997"
                           xFract="0.23696327"
                           y3="4.23487"
                           yFract="0.50176185"
                           z3="8.49304"
                           zFract="0.38222502"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43418"
                           xFract="0.99931043"
                           y3="2.10372"
                           yFract="0.24925592"
                           z3="4.19765"
                           zFract="0.18891314"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35234"
                           xFract="0.75264692"
                           y3="4.22624"
                           yFract="0.50073934"
                           z3="4.22099"
                           zFract="0.18996355"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31246"
                           xFract="0.7479218"
                           y3="0.02176"
                           yFract="0.0025782"
                           z3="8.50407"
                           zFract="0.38272142"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19413"
                           xFract="0.49693483"
                           y3="2.08629"
                           yFract="0.24719076"
                           z3="4.27563"
                           zFract="0.19242259"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15837"
                           xFract="0.25573104"
                           y3="6.33748"
                           yFract="0.75088626"
                           z3="6.37959"
                           zFract="0.28711026"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04142"
                           xFract="0.00490758"
                           y3="6.33443"
                           yFract="0.75052488"
                           z3="8.50392"
                           zFract="0.38271467"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3056"
                           xFract="0.747109"
                           y3="6.33214"
                           yFract="0.75025355"
                           z3="6.38837"
                           zFract="0.2875054"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19684"
                           xFract="0.49725592"
                           y3="6.44725"
                           yFract="0.76389218"
                           z3="8.66345"
                           zFract="0.38989424"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02318"
                           xFract="0.00274645"
                           y3="4.21529"
                           yFract="0.49944194"
                           z3="6.42824"
                           zFract="0.28929973"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22951"
                           xFract="0.50112678"
                           y3="4.25197"
                           yFract="0.50378791"
                           z3="6.37342"
                           zFract="0.28683258"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31687"
                           xFract="0.74844431"
                           y3="8.4080"
                           yFract="0.99620853"
                           z3="4.22115"
                           zFract="0.18997075"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20498"
                           xFract="0.49822038"
                           y3="8.41703"
                           yFract="0.99727844"
                           z3="6.43318"
                           zFract="0.28952205"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.1866"
                           xFract="0.49604265"
                           y3="2.06357"
                           yFract="0.24449882"
                           z3="8.5212"
                           zFract="0.38349235"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34225"
                           xFract="0.75145142"
                           y3="2.10364"
                           yFract="0.24924645"
                           z3="6.36173"
                           zFract="0.28630648"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23931"
                           xFract="0.50228791"
                           y3="6.33269"
                           yFract="0.75031872"
                           z3="4.2205"
                           zFract="0.18994149"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.40473"
                           xFract="0.75885427"
                           y3="4.2330"
                           yFract="0.50154028"
                           z3="8.49905"
                           zFract="0.3824955"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10426"
                           xFract="0.24931991"
                           y3="4.1896"
                           yFract="0.4963981"
                           z3="4.22531"
                           zFract="0.19015797"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01822"
                           xFract="0.00215877"
                           y3="0.01447"
                           yFract="0.00171445"
                           z3="6.42644"
                           zFract="0.28921872"/>
                     <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="0.03483"
                           xFract="0.00412678"
                           y3="2.17367"
                           yFract="0.25754384"
                           z3="6.45164"
                           zFract="0.29035284"/>
                     <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="2.14515"
                           xFract="0.25416469"
                           y3="-0.00607"
                           yFract="-0.00071919"
                           z3="6.47224"
                           zFract="0.29127993"/>
                     <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="0.17266"
                           xFract="0.02045735"
                           y3="0.00823"
                           yFract="0.00097512"
                           z3="4.25429"
                           zFract="0.1914622"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00572"
                           xFract="-0.00067773"
                           y3="-0.00536"
                           yFract="-0.00063507"
                           z3="8.5571"
                           zFract="0.38510801"/>
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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="2.09444"
                           xFract="0.2481564"
                           y3="1.9876"
                           yFract="0.23549763"
                           z3="4.35584"
                           zFract="0.1960324"/>
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                           x3="2.08528"
                           xFract="0.24707109"
                           y3="2.1420"
                           yFract="0.25379147"
                           z3="8.51368"
                           zFract="0.38315392"/>
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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="4.20459"
                           xFract="0.49817417"
                           y3="2.17697"
                           yFract="0.25793483"
                           z3="6.40311"
                           zFract="0.28816877"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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="4.15352"
                           xFract="0.49212322"
                           y3="4.20857"
                           yFract="0.49864573"
                           z3="10.04591"
                           zFract="0.45211116"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11682"
                           xFract="0.25080806"
                           y3="0.01457"
                           yFract="0.0017263"
                           z3="4.21478"
                           zFract="0.18968407"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10378"
                           xFract="0.24926303"
                           y3="2.09289"
                           yFract="0.24797275"
                           z3="6.41448"
                           zFract="0.28868047"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13899"
                           xFract="0.25343483"
                           y3="0.00838"
                           yFract="0.00099289"
                           z3="8.52856"
                           zFract="0.38382358"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01339"
                           xFract="0.00158649"
                           y3="2.12209"
                           yFract="0.25143246"
                           z3="8.52873"
                           zFract="0.38383123"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.4373"
                           xFract="0.99968009"
                           y3="6.32346"
                           yFract="0.74922512"
                           z3="4.25555"
                           zFract="0.1915189"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.00022"
                           xFract="0.23699289"
                           y3="4.23519"
                           yFract="0.50179976"
                           z3="8.49506"
                           zFract="0.38231593"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43444"
                           xFract="0.99934123"
                           y3="2.10307"
                           yFract="0.24917891"
                           z3="4.19785"
                           zFract="0.18892214"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35238"
                           xFract="0.75265166"
                           y3="4.22593"
                           yFract="0.50070261"
                           z3="4.21989"
                           zFract="0.18991404"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31271"
                           xFract="0.74795142"
                           y3="0.02226"
                           yFract="0.00263744"
                           z3="8.50366"
                           zFract="0.38270297"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19424"
                           xFract="0.49694787"
                           y3="2.08667"
                           yFract="0.24723578"
                           z3="4.27662"
                           zFract="0.19246715"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15789"
                           xFract="0.25567417"
                           y3="6.33727"
                           yFract="0.75086137"
                           z3="6.38066"
                           zFract="0.28715842"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04077"
                           xFract="0.00483057"
                           y3="6.33539"
                           yFract="0.75063863"
                           z3="8.50371"
                           zFract="0.38270522"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30528"
                           xFract="0.74707109"
                           y3="6.33268"
                           yFract="0.75031754"
                           z3="6.38922"
                           zFract="0.28754365"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19627"
                           xFract="0.49718839"
                           y3="6.44908"
                           yFract="0.764109"
                           z3="8.66574"
                           zFract="0.3899973"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02355"
                           xFract="0.00279028"
                           y3="4.21497"
                           yFract="0.49940403"
                           z3="6.42971"
                           zFract="0.28936589"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22938"
                           xFract="0.50111137"
                           y3="4.25194"
                           yFract="0.50378436"
                           z3="6.37208"
                           zFract="0.28677228"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31699"
                           xFract="0.74845853"
                           y3="8.40787"
                           yFract="0.99619313"
                           z3="4.22158"
                           zFract="0.1899901"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20517"
                           xFract="0.49824289"
                           y3="8.41659"
                           yFract="0.9972263"
                           z3="6.43541"
                           zFract="0.28962241"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18716"
                           xFract="0.496109"
                           y3="2.06246"
                           yFract="0.2443673"
                           z3="8.52322"
                           zFract="0.38358326"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34198"
                           xFract="0.75141943"
                           y3="2.10382"
                           yFract="0.24926777"
                           z3="6.3629"
                           zFract="0.28635914"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23985"
                           xFract="0.5023519"
                           y3="6.33288"
                           yFract="0.75034123"
                           z3="4.22059"
                           zFract="0.18994554"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.40558"
                           xFract="0.75895498"
                           y3="4.23358"
                           yFract="0.501609"
                           z3="8.50068"
                           zFract="0.38256886"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10436"
                           xFract="0.24933175"
                           y3="4.18924"
                           yFract="0.49635545"
                           z3="4.22544"
                           zFract="0.19016382"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01802"
                           xFract="0.00213507"
                           y3="0.01405"
                           yFract="0.00166469"
                           z3="6.42436"
                           zFract="0.28912511"/>
                     <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="0.03468"
                           xFract="0.004109"
                           y3="2.17236"
                           yFract="0.25738863"
                           z3="6.45034"
                           zFract="0.29029433"/>
                     <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="2.14613"
                           xFract="0.25428081"
                           y3="-0.00599"
                           yFract="-0.00070972"
                           z3="6.47209"
                           zFract="0.29127318"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.17293"
                           xFract="0.02048934"
                           y3="0.00809"
                           yFract="0.00095853"
                           z3="4.25552"
                           zFract="0.19151755"/>
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                           id="a48"
                           x3="-0.00522"
                           xFract="-0.00061848"
                           y3="-0.00524"
                           yFract="-0.00062085"
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                           zFract="0.38508686"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24825474"
                           y3="1.98861"
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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.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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                  <atomArray>
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                           xFract="0.49216706"
                           y3="4.20713"
                           yFract="0.49847512"
                           z3="10.05243"
                           zFract="0.45240459"/>
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                           xFract="0.25071327"
                           y3="0.01489"
                           yFract="0.00176422"
                           z3="4.21565"
                           zFract="0.18972322"/>
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                           x3="2.10409"
                           xFract="0.24929976"
                           y3="2.09324"
                           yFract="0.24801422"
                           z3="6.41548"
                           zFract="0.28872547"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13884"
                           xFract="0.25341706"
                           y3="0.00847"
                           yFract="0.00100355"
                           z3="8.52881"
                           zFract="0.38383483"/>
                     <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"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01284"
                           xFract="0.00152133"
                           y3="2.12222"
                           yFract="0.25144787"
                           z3="8.52853"
                           zFract="0.38382223"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.4369"
                           xFract="0.9996327"
                           y3="6.3235"
                           yFract="0.74922986"
                           z3="4.25583"
                           zFract="0.1915315"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.00063"
                           xFract="0.23704147"
                           y3="4.23538"
                           yFract="0.50182227"
                           z3="8.49651"
                           zFract="0.38238119"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.4346"
                           xFract="0.99936019"
                           y3="2.10277"
                           yFract="0.24914336"
                           z3="4.19805"
                           zFract="0.18893114"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3524"
                           xFract="0.75265403"
                           y3="4.22577"
                           yFract="0.50068365"
                           z3="4.21892"
                           zFract="0.18987039"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31277"
                           xFract="0.74795853"
                           y3="0.02261"
                           yFract="0.00267891"
                           z3="8.50388"
                           zFract="0.38271287"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19436"
                           xFract="0.49696209"
                           y3="2.08685"
                           yFract="0.24725711"
                           z3="4.27701"
                           zFract="0.1924847"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1575"
                           xFract="0.25562796"
                           y3="6.33714"
                           yFract="0.75084597"
                           z3="6.38164"
                           zFract="0.28720252"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.04031"
                           xFract="0.00477607"
                           y3="6.33589"
                           yFract="0.75069787"
                           z3="8.50393"
                           zFract="0.38271512"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30504"
                           xFract="0.74704265"
                           y3="6.33313"
                           yFract="0.75037085"
                           z3="6.39003"
                           zFract="0.28758011"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.19591"
                           xFract="0.49714573"
                           y3="6.4503"
                           yFract="0.76425355"
                           z3="8.66743"
                           zFract="0.39007336"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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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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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0239"
                           xFract="0.00283175"
                           y3="4.21477"
                           yFract="0.49938033"
                           z3="6.43041"
                           zFract="0.28939739"/>
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                           id="a29"
                           x3="4.22931"
                           xFract="0.50110308"
                           y3="4.25172"
                           yFract="0.50375829"
                           z3="6.37089"
                           zFract="0.28671872"/>
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                           id="a30"
                           x3="6.31709"
                           xFract="0.74847038"
                           y3="8.40767"
                           yFract="0.99616943"
                           z3="4.22192"
                           zFract="0.1900054"/>
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                           x3="4.2054"
                           xFract="0.49827014"
                           y3="8.41613"
                           yFract="0.9971718"
                           z3="6.43682"
                           zFract="0.28968587"/>
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                           id="a32"
                           x3="4.18753"
                           xFract="0.49615284"
                           y3="2.06175"
                           yFract="0.24428318"
                           z3="8.52466"
                           zFract="0.38364806"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34176"
                           xFract="0.75139336"
                           y3="2.10391"
                           yFract="0.24927844"
                           z3="6.3639"
                           zFract="0.28640414"/>
                     <atom elementType="Zn"
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                           xFract="0.50241232"
                           y3="6.33295"
                           yFract="0.75034953"
                           z3="4.2207"
                           zFract="0.1899505"/>
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                           x3="6.40619"
                           xFract="0.75902725"
                           y3="4.23396"
                           yFract="0.50165403"
                           z3="8.5018"
                           zFract="0.38261926"/>
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                           xFract="0.24933649"
                           y3="4.18898"
                           yFract="0.49632464"
                           z3="4.22533"
                           zFract="0.19015887"/>
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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="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01781"
                           xFract="0.00211019"
                           y3="0.01376"
                           yFract="0.00163033"
                           z3="6.42236"
                           zFract="0.2890351"/>
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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="0.0345"
                           xFract="0.00408768"
                           y3="2.17155"
                           yFract="0.25729265"
                           z3="6.44961"
                           zFract="0.29026148"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.14682"
                           xFract="0.25436256"
                           y3="-0.00587"
                           yFract="-0.0006955"
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                           zFract="0.29127003"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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="4.15719"
                           xFract="0.49255806"
                           y3="4.19418"
                           yFract="0.49694076"
                           z3="10.11109"
                           zFract="0.45504455"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10887"
                           xFract="0.24986611"
                           y3="0.01776"
                           yFract="0.00210427"
                           z3="4.22347"
                           zFract="0.19007516"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1069"
                           xFract="0.2496327"
                           y3="2.09633"
                           yFract="0.24838033"
                           z3="6.42455"
                           zFract="0.28913366"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1375"
                           xFract="0.25325829"
                           y3="0.00928"
                           yFract="0.00109953"
                           z3="8.53105"
                           zFract="0.38393564"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00786"
                           xFract="0.00093128"
                           y3="2.12343"
                           yFract="0.25159123"
                           z3="8.52669"
                           zFract="0.38373942"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43327"
                           xFract="0.99920261"
                           y3="6.32388"
                           yFract="0.74927488"
                           z3="4.25834"
                           zFract="0.19164446"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.00434"
                           xFract="0.23748104"
                           y3="4.23705"
                           yFract="0.50202014"
                           z3="8.50954"
                           zFract="0.3829676"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43607"
                           xFract="0.99953436"
                           y3="2.10007"
                           yFract="0.24882346"
                           z3="4.19978"
                           zFract="0.189009"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35259"
                           xFract="0.75267654"
                           y3="4.22435"
                           yFract="0.5005154"
                           z3="4.21019"
                           zFract="0.1894775"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3133"
                           xFract="0.74802133"
                           y3="0.02576"
                           yFract="0.00305213"
                           z3="8.50583"
                           zFract="0.38280063"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19548"
                           xFract="0.49709479"
                           y3="2.08846"
                           yFract="0.24744787"
                           z3="4.28051"
                           zFract="0.19264221"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15401"
                           xFract="0.25521445"
                           y3="6.3360"
                           yFract="0.7507109"
                           z3="6.39046"
                           zFract="0.28759946"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03612"
                           xFract="0.00427962"
                           y3="6.34039"
                           yFract="0.75123104"
                           z3="8.50592"
                           zFract="0.38280468"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30286"
                           xFract="0.74678436"
                           y3="6.33717"
                           yFract="0.75084953"
                           z3="6.39726"
                           zFract="0.28790549"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19264"
                           xFract="0.49675829"
                           y3="6.46124"
                           yFract="0.76554976"
                           z3="8.68269"
                           zFract="0.39076013"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02711"
                           xFract="0.00321209"
                           y3="4.21301"
                           yFract="0.4991718"
                           z3="6.43671"
                           zFract="0.28968092"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2287"
                           xFract="0.50103081"
                           y3="4.24981"
                           yFract="0.50353199"
                           z3="6.36021"
                           zFract="0.28623807"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31798"
                           xFract="0.74857583"
                           y3="8.40581"
                           yFract="0.99594905"
                           z3="4.22496"
                           zFract="0.19014221"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20741"
                           xFract="0.49850829"
                           y3="8.41198"
                           yFract="0.99668009"
                           z3="6.44944"
                           zFract="0.29025383"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.19086"
                           xFract="0.49654739"
                           y3="2.05542"
                           yFract="0.24353318"
                           z3="8.5376"
                           zFract="0.38423042"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33972"
                           xFract="0.75115166"
                           y3="2.10472"
                           yFract="0.24937441"
                           z3="6.37285"
                           zFract="0.28680693"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24491"
                           xFract="0.50295142"
                           y3="6.33356"
                           yFract="0.7504218"
                           z3="4.22165"
                           zFract="0.18999325"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.41165"
                           xFract="0.75967417"
                           y3="4.23738"
                           yFract="0.50205924"
                           z3="8.51187"
                           zFract="0.38307246"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10469"
                           xFract="0.24937085"
                           y3="4.18663"
                           yFract="0.49604621"
                           z3="4.22434"
                           zFract="0.19011431"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01593"
                           xFract="0.00188744"
                           y3="0.01118"
                           yFract="0.00132464"
                           z3="6.40433"
                           zFract="0.28822367"/>
                     <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="0.03282"
                           xFract="0.00388863"
                           y3="2.16421"
                           yFract="0.25642299"
                           z3="6.44301"
                           zFract="0.28996445"/>
                     <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="2.15297"
                           xFract="0.25509123"
                           y3="-0.00478"
                           yFract="-0.00056635"
                           z3="6.47142"
                           zFract="0.29124302"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.17365"
                           xFract="0.02057464"
                           y3="0.00675"
                           yFract="0.00079976"
                           z3="4.26132"
                           zFract="0.19177858"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00043"
                           xFract="0.00005095"
                           y3="-0.00124"
                           yFract="-0.00014692"
                           z3="8.55584"
                           zFract="0.38505131"/>
                     <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"
                           id="a50"
                           x3="2.09944"
                           xFract="0.24874882"
                           y3="1.99519"
                           yFract="0.23639692"
                           z3="4.36258"
                           zFract="0.19633573"/>
                     <atom elementType="O"
                           id="a51"
                           x3="2.07853"
                           xFract="0.24627133"
                           y3="2.13687"
                           yFract="0.25318365"
                           z3="8.52686"
                           zFract="0.38374707"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4982346"
                           y3="2.19838"
                           yFract="0.26047156"
                           z3="6.40585"
                           zFract="0.28829208"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74599882"
                           y3="8.41945"
                           yFract="0.99756517"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00301659"
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                           xFract="0.50053791"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.74792299"
                           y3="2.1203"
                           yFract="0.25122038"
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                           xFract="0.75220498"
                           y3="2.14132"
                           yFract="0.2537109"
                           z3="8.55794"
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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="0.00243009"
                           y3="6.2835"
                           yFract="0.74449052"
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                           zFract="0.28852385"/>
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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="2.23762"
                           xFract="0.26512085"
                           y3="4.23086"
                           yFract="0.50128673"
                           z3="6.44813"
                           zFract="0.29019487"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00349882"
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                           yFract="0.49852607"
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                           xFract="0.00356043"
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                           yFract="0.50022275"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.07554"
                           xFract="0.24591706"
                           y3="6.42271"
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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.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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                           xFract="0.49239336"
                           y3="4.19963"
                           yFract="0.49758649"
                           z3="10.08639"
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                           y3="0.01655"
                           yFract="0.0019609"
                           z3="4.22018"
                           zFract="0.18992709"/>
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                           xFract="0.24949289"
                           y3="2.09502"
                           yFract="0.24822512"
                           z3="6.42073"
                           zFract="0.28896175"/>
                     <atom elementType="Ni"
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                           x3="2.13806"
                           xFract="0.25332464"
                           y3="0.00894"
                           yFract="0.00105924"
                           z3="8.53011"
                           zFract="0.38389334"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00118009"
                           y3="2.12292"
                           yFract="0.25153081"
                           z3="8.52747"
                           zFract="0.38377453"/>
                     <atom elementType="Ni"
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                           x3="8.4348"
                           xFract="0.99938389"
                           y3="6.32372"
                           yFract="0.74925592"
                           z3="4.25728"
                           zFract="0.19159676"/>
                     <atom elementType="Ni"
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                           xFract="0.23729621"
                           y3="4.23634"
                           yFract="0.50193602"
                           z3="8.50406"
                           zFract="0.38272097"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43545"
                           xFract="0.9994609"
                           y3="2.10121"
                           yFract="0.24895853"
                           z3="4.19905"
                           zFract="0.18897615"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35251"
                           xFract="0.75266706"
                           y3="4.22495"
                           yFract="0.50058649"
                           z3="4.21387"
                           zFract="0.18964311"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31307"
                           xFract="0.74799408"
                           y3="0.02443"
                           yFract="0.00289455"
                           z3="8.50501"
                           zFract="0.38276373"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19501"
                           xFract="0.4970391"
                           y3="2.08778"
                           yFract="0.2473673"
                           z3="4.27903"
                           zFract="0.19257561"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.15548"
                           xFract="0.25538863"
                           y3="6.33648"
                           yFract="0.75076777"
                           z3="6.38675"
                           zFract="0.28743249"/>
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                           x3="0.03789"
                           xFract="0.00448934"
                           y3="6.33849"
                           yFract="0.75100592"
                           z3="8.50508"
                           zFract="0.38276688"/>
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                           xFract="0.74689336"
                           y3="6.33547"
                           yFract="0.7506481"
                           z3="6.39421"
                           zFract="0.28776823"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.19402"
                           xFract="0.4969218"
                           y3="6.45663"
                           yFract="0.76500355"
                           z3="8.67626"
                           zFract="0.39047075"/>
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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="a24"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00305213"
                           y3="4.21375"
                           yFract="0.49925948"
                           z3="6.43406"
                           zFract="0.28956166"/>
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                           id="a29"
                           x3="4.22895"
                           xFract="0.50106043"
                           y3="4.25062"
                           yFract="0.50362796"
                           z3="6.36471"
                           zFract="0.28644059"/>
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                           x3="6.3176"
                           xFract="0.74853081"
                           y3="8.40659"
                           yFract="0.99604147"
                           z3="4.22368"
                           zFract="0.19008461"/>
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                           xFract="0.49840758"
                           y3="8.41373"
                           yFract="0.99688744"
                           z3="6.44413"
                           zFract="0.29001485"/>
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                           x3="4.18945"
                           xFract="0.49638033"
                           y3="2.05809"
                           yFract="0.24384953"
                           z3="8.53215"
                           zFract="0.38398515"/>
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                           xFract="0.75125355"
                           y3="2.10438"
                           yFract="0.24933412"
                           z3="6.36908"
                           zFract="0.28663726"/>
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                           xFract="0.50272393"
                           y3="6.3333"
                           yFract="0.750391"
                           z3="4.22125"
                           zFract="0.18997525"/>
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                           xFract="0.75940166"
                           y3="4.23594"
                           yFract="0.50188863"
                           z3="8.50763"
                           zFract="0.38288164"/>
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                           xFract="0.24935664"
                           y3="4.18762"
                           yFract="0.49616351"
                           z3="4.22476"
                           zFract="0.19013321"/>
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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="6.3300"
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                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
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                     <bond atomRefs2="a28 a63" order="S"/>
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                     <bond atomRefs2="a29 a75" order="S"/>
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                     <bond atomRefs2="a29 a53" order="S"/>
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                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
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                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
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                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
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                     <bond atomRefs2="a34 a70" order="S"/>
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                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="4.15726"
                           xFract="0.49256635"
                           y3="4.19656"
                           yFract="0.49722275"
                           z3="10.09616"
                           zFract="0.45437264"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1200"
                           xFract="0.25118483"
                           y3="0.01493"
                           yFract="0.00176896"
                           z3="4.22129"
                           zFract="0.18997705"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10589"
                           xFract="0.24951303"
                           y3="2.09556"
                           yFract="0.2482891"
                           z3="6.42246"
                           zFract="0.2890396"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13624"
                           xFract="0.253109"
                           y3="0.00961"
                           yFract="0.00113863"
                           z3="8.53182"
                           zFract="0.3839703"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01023"
                           xFract="0.00121209"
                           y3="2.12279"
                           yFract="0.2515154"
                           z3="8.52881"
                           zFract="0.38383483"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43503"
                           xFract="0.99941114"
                           y3="6.32106"
                           yFract="0.74894076"
                           z3="4.25793"
                           zFract="0.19162601"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.00579"
                           xFract="0.23765284"
                           y3="4.23598"
                           yFract="0.50189336"
                           z3="8.50694"
                           zFract="0.38285059"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43497"
                           xFract="0.99940403"
                           y3="2.10335"
                           yFract="0.24921209"
                           z3="4.19993"
                           zFract="0.18901575"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3528"
                           xFract="0.75270142"
                           y3="4.2255"
                           yFract="0.50065166"
                           z3="4.21391"
                           zFract="0.18964491"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31382"
                           xFract="0.74808294"
                           y3="0.02442"
                           yFract="0.00289336"
                           z3="8.50946"
                           zFract="0.382964"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19566"
                           xFract="0.49711611"
                           y3="2.08655"
                           yFract="0.24722156"
                           z3="4.27752"
                           zFract="0.19250765"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15607"
                           xFract="0.25545853"
                           y3="6.33633"
                           yFract="0.75075"
                           z3="6.38931"
                           zFract="0.2875477"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03756"
                           xFract="0.00445024"
                           y3="6.33845"
                           yFract="0.75100118"
                           z3="8.50819"
                           zFract="0.38290684"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3033"
                           xFract="0.74683649"
                           y3="6.33462"
                           yFract="0.75054739"
                           z3="6.39695"
                           zFract="0.28789154"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19421"
                           xFract="0.49694431"
                           y3="6.45467"
                           yFract="0.76477133"
                           z3="8.68046"
                           zFract="0.39065977"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02635"
                           xFract="0.00312204"
                           y3="4.21363"
                           yFract="0.49924526"
                           z3="6.4324"
                           zFract="0.28948695"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22993"
                           xFract="0.50117654"
                           y3="4.25036"
                           yFract="0.50359716"
                           z3="6.36522"
                           zFract="0.28646355"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31688"
                           xFract="0.7484455"
                           y3="8.40584"
                           yFract="0.99595261"
                           z3="4.22384"
                           zFract="0.19009181"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20684"
                           xFract="0.49844076"
                           y3="8.41197"
                           yFract="0.99667891"
                           z3="6.44442"
                           zFract="0.2900279"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18917"
                           xFract="0.49634716"
                           y3="2.06169"
                           yFract="0.24427607"
                           z3="8.53563"
                           zFract="0.38414176"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34006"
                           xFract="0.75119194"
                           y3="2.1056"
                           yFract="0.24947867"
                           z3="6.3714"
                           zFract="0.28674167"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24332"
                           xFract="0.50276303"
                           y3="6.33369"
                           yFract="0.7504372"
                           z3="4.22286"
                           zFract="0.1900477"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.40606"
                           xFract="0.75901185"
                           y3="4.23625"
                           yFract="0.50192536"
                           z3="8.51007"
                           zFract="0.38299145"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10389"
                           xFract="0.24927607"
                           y3="4.18787"
                           yFract="0.49619313"
                           z3="4.22357"
                           zFract="0.19007966"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01621"
                           xFract="0.00192062"
                           y3="0.01226"
                           yFract="0.00145261"
                           z3="6.40825"
                           zFract="0.28840009"/>
                     <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="0.03293"
                           xFract="0.00390166"
                           y3="2.16669"
                           yFract="0.25671682"
                           z3="6.44627"
                           zFract="0.29011116"/>
                     <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="2.15222"
                           xFract="0.25500237"
                           y3="-0.0047"
                           yFract="-0.00055687"
                           z3="6.47198"
                           zFract="0.29126823"/>
                     <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"
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                           xFract="0.02023815"
                           y3="0.00685"
                           yFract="0.00081161"
                           z3="4.25684"
                           zFract="0.19157696"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0001"
                           xFract="-0.00001185"
                           y3="0.00021"
                           yFract="0.00002488"
                           z3="8.55639"
                           zFract="0.38507606"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24841232"
                           y3="1.99287"
                           yFract="0.23612204"
                           z3="4.36204"
                           zFract="0.19631143"/>
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                           xFract="0.24632464"
                           y3="2.13713"
                           yFract="0.25321445"
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                           zFract="0.38360711"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49820853"
                           y3="2.19355"
                           yFract="0.25989929"
                           z3="6.40663"
                           zFract="0.28832718"/>
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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="0.74617654"
                           y3="8.42033"
                           yFract="0.99766943"
                           z3="6.42216"
                           zFract="0.2890261"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.48109953"
                           y3="0.02647"
                           yFract="0.00313626"
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                           zFract="0.18656166"/>
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                           xFract="0.50050711"
                           y3="0.05086"
                           yFract="0.00602607"
                           z3="8.79723"
                           zFract="0.39591494"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
                           x3="6.31414"
                           xFract="0.74812085"
                           y3="2.11749"
                           yFract="0.25088744"
                           z3="4.22528"
                           zFract="0.19015662"/>
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                           x3="6.34768"
                           xFract="0.75209479"
                           y3="2.14103"
                           yFract="0.25367654"
                           z3="8.55307"
                           zFract="0.38492664"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.45">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.50075118"
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                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
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                     <bond atomRefs2="a39 a62" order="S"/>
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                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a45" 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.47">
                  <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="4.15989"
                           xFract="0.49287796"
                           y3="4.19114"
                           yFract="0.49658057"
                           z3="10.1152"
                           zFract="0.45522952"/>
                     <atom elementType="Ni"
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                           x3="2.12703"
                           xFract="0.25201777"
                           y3="0.01287"
                           yFract="0.00152488"
                           z3="4.2229"
                           zFract="0.1900495"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10589"
                           xFract="0.24951303"
                           y3="2.09625"
                           yFract="0.24837085"
                           z3="6.42505"
                           zFract="0.28915617"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13367"
                           xFract="0.2528045"
                           y3="0.01082"
                           yFract="0.00128199"
                           z3="8.53488"
                           zFract="0.38410801"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01106"
                           xFract="0.00131043"
                           y3="2.12299"
                           yFract="0.2515391"
                           z3="8.53125"
                           zFract="0.38394464"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43565"
                           xFract="0.9994846"
                           y3="6.31728"
                           yFract="0.74849289"
                           z3="4.2591"
                           zFract="0.19167867"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01047"
                           xFract="0.23820735"
                           y3="4.23545"
                           yFract="0.50183057"
                           z3="8.51172"
                           zFract="0.38306571"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43438"
                           xFract="0.99933412"
                           y3="2.10649"
                           yFract="0.24958412"
                           z3="4.20146"
                           zFract="0.18908461"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35285"
                           xFract="0.75270735"
                           y3="4.2266"
                           yFract="0.50078199"
                           z3="4.21474"
                           zFract="0.18968227"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31464"
                           xFract="0.74818009"
                           y3="0.02449"
                           yFract="0.00290166"
                           z3="8.51707"
                           zFract="0.38330648"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19674"
                           xFract="0.49724408"
                           y3="2.08535"
                           yFract="0.24707938"
                           z3="4.27502"
                           zFract="0.19239514"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15702"
                           xFract="0.25557109"
                           y3="6.33614"
                           yFract="0.75072749"
                           z3="6.39387"
                           zFract="0.28775293"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0375"
                           xFract="0.00444313"
                           y3="6.33803"
                           yFract="0.75095142"
                           z3="8.51339"
                           zFract="0.38314086"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30274"
                           xFract="0.74677014"
                           y3="6.33334"
                           yFract="0.75039573"
                           z3="6.40156"
                           zFract="0.28809901"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1944"
                           xFract="0.49696682"
                           y3="6.45082"
                           yFract="0.76431517"
                           z3="8.68779"
                           zFract="0.39098965"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02731"
                           xFract="0.00323578"
                           y3="4.2136"
                           yFract="0.49924171"
                           z3="6.42946"
                           zFract="0.28935464"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23092"
                           xFract="0.50129384"
                           y3="4.25003"
                           yFract="0.50355806"
                           z3="6.36726"
                           zFract="0.28655536"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31595"
                           xFract="0.74833531"
                           y3="8.40474"
                           yFract="0.99582227"
                           z3="4.22409"
                           zFract="0.19010306"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20746"
                           xFract="0.49851422"
                           y3="8.4094"
                           yFract="0.99637441"
                           z3="6.44521"
                           zFract="0.29006346"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18833"
                           xFract="0.49624763"
                           y3="2.06757"
                           yFract="0.24497275"
                           z3="8.54158"
                           zFract="0.38440954"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33918"
                           xFract="0.75108768"
                           y3="2.10742"
                           yFract="0.24969431"
                           z3="6.37525"
                           zFract="0.28691494"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24374"
                           xFract="0.5028128"
                           y3="6.33381"
                           yFract="0.75045142"
                           z3="4.22563"
                           zFract="0.19017237"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.39995"
                           xFract="0.75828791"
                           y3="4.23646"
                           yFract="0.50195024"
                           z3="8.51423"
                           zFract="0.38317867"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10337"
                           xFract="0.24921445"
                           y3="4.1883"
                           yFract="0.49624408"
                           z3="4.22164"
                           zFract="0.1899928"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01552"
                           xFract="0.00183886"
                           y3="0.01235"
                           yFract="0.00146327"
                           z3="6.40212"
                           zFract="0.28812421"/>
                     <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="0.03197"
                           xFract="0.00378791"
                           y3="2.16623"
                           yFract="0.25666232"
                           z3="6.4477"
                           zFract="0.29017552"/>
                     <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="2.15542"
                           xFract="0.25538152"
                           y3="-0.00395"
                           yFract="-0.00046801"
                           z3="6.47288"
                           zFract="0.29130873"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.1692"
                           xFract="0.02004739"
                           y3="0.00608"
                           yFract="0.00072038"
                           z3="4.25239"
                           zFract="0.19137669"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00205"
                           xFract="0.00024289"
                           y3="0.00465"
                           yFract="0.00055095"
                           z3="8.55707"
                           zFract="0.38510666"/>
                     <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"
                           id="a50"
                           x3="2.09494"
                           xFract="0.24821564"
                           y3="1.99242"
                           yFract="0.23606872"
                           z3="4.36494"
                           zFract="0.19644194"/>
                     <atom elementType="O"
                           id="a51"
                           x3="2.07607"
                           xFract="0.24597986"
                           y3="2.13508"
                           yFract="0.25297156"
                           z3="8.52566"
                           zFract="0.38369307"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.20487"
                           xFract="0.49820735"
                           y3="2.19659"
                           yFract="0.26025948"
                           z3="6.40983"
                           zFract="0.2884712"/>
                     <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"/>
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                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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="4.16017"
                           xFract="0.49291114"
                           y3="4.19058"
                           yFract="0.49651422"
                           z3="10.11746"
                           zFract="0.45533123"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12666"
                           xFract="0.25197393"
                           y3="0.01277"
                           yFract="0.00151303"
                           z3="4.22301"
                           zFract="0.19005446"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10584"
                           xFract="0.24950711"
                           y3="2.09628"
                           yFract="0.24837441"
                           z3="6.42525"
                           zFract="0.28916517"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1335"
                           xFract="0.25278436"
                           y3="0.01095"
                           yFract="0.00129739"
                           z3="8.5352"
                           zFract="0.38412241"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0112"
                           xFract="0.00132701"
                           y3="2.12308"
                           yFract="0.25154976"
                           z3="8.53152"
                           zFract="0.3839568"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43575"
                           xFract="0.99949645"
                           y3="6.31703"
                           yFract="0.74846327"
                           z3="4.25923"
                           zFract="0.19168452"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01087"
                           xFract="0.23825474"
                           y3="4.23541"
                           yFract="0.50182583"
                           z3="8.51217"
                           zFract="0.38308596"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43436"
                           xFract="0.99933175"
                           y3="2.10672"
                           yFract="0.24961137"
                           z3="4.20162"
                           zFract="0.18909181"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35279"
                           xFract="0.75270024"
                           y3="4.22673"
                           yFract="0.50079739"
                           z3="4.21494"
                           zFract="0.18969127"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31465"
                           xFract="0.74818128"
                           y3="0.02451"
                           yFract="0.00290403"
                           z3="8.51783"
                           zFract="0.38334068"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19684"
                           xFract="0.49725592"
                           y3="2.08537"
                           yFract="0.24708175"
                           z3="4.27479"
                           zFract="0.19238479"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1571"
                           xFract="0.25558057"
                           y3="6.33613"
                           yFract="0.7507263"
                           z3="6.39435"
                           zFract="0.28777453"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03757"
                           xFract="0.00445142"
                           y3="6.33793"
                           yFract="0.75093957"
                           z3="8.51389"
                           zFract="0.38316337"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30273"
                           xFract="0.74676896"
                           y3="6.33324"
                           yFract="0.75038389"
                           z3="6.4020"
                           zFract="0.28811881"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19439"
                           xFract="0.49696564"
                           y3="6.45036"
                           yFract="0.76426066"
                           z3="8.68854"
                           zFract="0.3910234"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0274"
                           xFract="0.00324645"
                           y3="4.21363"
                           yFract="0.49924526"
                           z3="6.42915"
                           zFract="0.28934068"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23091"
                           xFract="0.50129265"
                           y3="4.25001"
                           yFract="0.50355569"
                           z3="6.36764"
                           zFract="0.28657246"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3159"
                           xFract="0.74832938"
                           y3="8.40466"
                           yFract="0.9958128"
                           z3="4.22411"
                           zFract="0.19010396"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20755"
                           xFract="0.49852488"
                           y3="8.40921"
                           yFract="0.9963519"
                           z3="6.44533"
                           zFract="0.29006886"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18819"
                           xFract="0.49623104"
                           y3="2.06811"
                           yFract="0.24503673"
                           z3="8.54217"
                           zFract="0.38443609"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33909"
                           xFract="0.75107701"
                           y3="2.10756"
                           yFract="0.2497109"
                           z3="6.37561"
                           zFract="0.28693114"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24375"
                           xFract="0.50281398"
                           y3="6.33374"
                           yFract="0.75044313"
                           z3="4.22591"
                           zFract="0.19018497"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.39927"
                           xFract="0.75820735"
                           y3="4.23643"
                           yFract="0.50194668"
                           z3="8.51464"
                           zFract="0.38319712"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10341"
                           xFract="0.24921919"
                           y3="4.18834"
                           yFract="0.49624882"
                           z3="4.22146"
                           zFract="0.1899847"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01548"
                           xFract="0.00183412"
                           y3="0.01238"
                           yFract="0.00146682"
                           z3="6.40153"
                           zFract="0.28809766"/>
                     <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="0.03189"
                           xFract="0.00377844"
                           y3="2.16627"
                           yFract="0.25666706"
                           z3="6.44794"
                           zFract="0.29018632"/>
                     <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="2.15574"
                           xFract="0.25541943"
                           y3="-0.0039"
                           yFract="-0.00046209"
                           z3="6.47303"
                           zFract="0.29131548"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.16947"
                           xFract="0.02007938"
                           y3="0.00599"
                           yFract="0.00070972"
                           z3="4.25186"
                           zFract="0.19135284"/>
                     <atom elementType="O"
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                           x3="0.00216"
                           xFract="0.00025592"
                           y3="0.00499"
                           yFract="0.00059123"
                           z3="8.55718"
                           zFract="0.38511161"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24820498"
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                           yFract="0.23604858"
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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.50">
                  <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="0.49303673"
                           y3="4.18876"
                           yFract="0.49629858"
                           z3="10.12027"
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                           xFract="0.25168009"
                           y3="0.0128"
                           yFract="0.00151659"
                           z3="4.22315"
                           zFract="0.19006076"/>
                     <atom elementType="Ni"
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                           x3="2.10569"
                           xFract="0.24948934"
                           y3="2.09627"
                           yFract="0.24837322"
                           z3="6.42571"
                           zFract="0.28918587"/>
                     <atom elementType="Ni"
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                           x3="2.13326"
                           xFract="0.25275592"
                           y3="0.01136"
                           yFract="0.00134597"
                           z3="8.53611"
                           zFract="0.38416337"/>
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                           id="a5"
                           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="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01163"
                           xFract="0.00137796"
                           y3="2.12348"
                           yFract="0.25159716"
                           z3="8.53225"
                           zFract="0.38398965"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43605"
                           xFract="0.99953199"
                           y3="6.31664"
                           yFract="0.74841706"
                           z3="4.2596"
                           zFract="0.19170117"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01168"
                           xFract="0.23835071"
                           y3="4.23533"
                           yFract="0.50181635"
                           z3="8.51335"
                           zFract="0.38313906"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43439"
                           xFract="0.99933531"
                           y3="2.10715"
                           yFract="0.24966232"
                           z3="4.20202"
                           zFract="0.18910981"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35247"
                           xFract="0.75266232"
                           y3="4.22709"
                           yFract="0.50084005"
                           z3="4.21566"
                           zFract="0.18972367"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31453"
                           xFract="0.74816706"
                           y3="0.02467"
                           yFract="0.00292299"
                           z3="8.51975"
                           zFract="0.38342709"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19708"
                           xFract="0.49728436"
                           y3="2.08568"
                           yFract="0.24711848"
                           z3="4.27428"
                           zFract="0.19236184"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15726"
                           xFract="0.25559953"
                           y3="6.33614"
                           yFract="0.75072749"
                           z3="6.3957"
                           zFract="0.28783528"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03791"
                           xFract="0.00449171"
                           y3="6.33761"
                           yFract="0.75090166"
                           z3="8.5151"
                           zFract="0.38321782"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3028"
                           xFract="0.74677725"
                           y3="6.33311"
                           yFract="0.75036848"
                           z3="6.40315"
                           zFract="0.28817057"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19425"
                           xFract="0.49694905"
                           y3="6.44927"
                           yFract="0.76413152"
                           z3="8.69062"
                           zFract="0.39111701"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.02764"
                           xFract="0.00327488"
                           y3="4.21376"
                           yFract="0.49926066"
                           z3="6.42841"
                           zFract="0.28930738"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23063"
                           xFract="0.50125948"
                           y3="4.24996"
                           yFract="0.50354976"
                           z3="6.36895"
                           zFract="0.28663141"/>
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                           id="a30"
                           x3="6.31587"
                           xFract="0.74832583"
                           y3="8.40451"
                           yFract="0.99579502"
                           z3="4.22418"
                           zFract="0.19010711"/>
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                           id="a31"
                           x3="4.20785"
                           xFract="0.49856043"
                           y3="8.40891"
                           yFract="0.99631635"
                           z3="6.44584"
                           zFract="0.29009181"/>
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                           id="a32"
                           x3="4.18772"
                           xFract="0.49617536"
                           y3="2.06923"
                           yFract="0.24516943"
                           z3="8.54377"
                           zFract="0.3845081"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33884"
                           xFract="0.75104739"
                           y3="2.10777"
                           yFract="0.24973578"
                           z3="6.37655"
                           zFract="0.28697345"/>
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                           xFract="0.50281398"
                           y3="6.33344"
                           yFract="0.75040758"
                           z3="4.2266"
                           zFract="0.19021602"/>
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                           x3="6.39752"
                           xFract="0.7580"
                           y3="4.23628"
                           yFract="0.50192891"
                           z3="8.51575"
                           zFract="0.38324707"/>
                     <atom elementType="Zn"
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                           xFract="0.24925829"
                           y3="4.18845"
                           yFract="0.49626185"
                           z3="4.22104"
                           zFract="0.1899658"/>
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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="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00182227"
                           y3="0.0125"
                           yFract="0.00148104"
                           z3="6.40009"
                           zFract="0.28803285"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00375592"
                           y3="2.16649"
                           yFract="0.25669313"
                           z3="6.44872"
                           zFract="0.29022142"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.15658"
                           xFract="0.25551896"
                           y3="-0.00381"
                           yFract="-0.00045142"
                           z3="6.47357"
                           zFract="0.29133978"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.17074"
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                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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="4.16344"
                           xFract="0.49329858"
                           y3="4.18498"
                           yFract="0.49585071"
                           z3="10.12612"
                           zFract="0.45572097"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11903"
                           xFract="0.25106991"
                           y3="0.01285"
                           yFract="0.00152251"
                           z3="4.22343"
                           zFract="0.19007336"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10537"
                           xFract="0.24945142"
                           y3="2.09625"
                           yFract="0.24837085"
                           z3="6.42665"
                           zFract="0.28922817"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13276"
                           xFract="0.25269668"
                           y3="0.01221"
                           yFract="0.00144668"
                           z3="8.53799"
                           zFract="0.38424797"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01253"
                           xFract="0.0014846"
                           y3="2.12432"
                           yFract="0.25169668"
                           z3="8.53378"
                           zFract="0.38405851"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43666"
                           xFract="0.99960427"
                           y3="6.31584"
                           yFract="0.74832227"
                           z3="4.26036"
                           zFract="0.19173537"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01336"
                           xFract="0.23854976"
                           y3="4.23515"
                           yFract="0.50179502"
                           z3="8.51579"
                           zFract="0.38324887"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43445"
                           xFract="0.99934242"
                           y3="2.10805"
                           yFract="0.24976896"
                           z3="4.20285"
                           zFract="0.18914716"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35182"
                           xFract="0.75258531"
                           y3="4.22784"
                           yFract="0.50092891"
                           z3="4.21714"
                           zFract="0.18979028"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31428"
                           xFract="0.74813744"
                           y3="0.0250"
                           yFract="0.00296209"
                           z3="8.52375"
                           zFract="0.38360711"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19759"
                           xFract="0.49734479"
                           y3="2.08631"
                           yFract="0.24719313"
                           z3="4.27323"
                           zFract="0.19231458"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1576"
                           xFract="0.25563981"
                           y3="6.33616"
                           yFract="0.75072986"
                           z3="6.3985"
                           zFract="0.2879613"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0386"
                           xFract="0.00457346"
                           y3="6.33693"
                           yFract="0.75082109"
                           z3="8.51763"
                           zFract="0.38333168"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30294"
                           xFract="0.74679384"
                           y3="6.33284"
                           yFract="0.75033649"
                           z3="6.40555"
                           zFract="0.28827858"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19396"
                           xFract="0.49691469"
                           y3="6.44701"
                           yFract="0.76386374"
                           z3="8.69493"
                           zFract="0.39131098"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02814"
                           xFract="0.00333412"
                           y3="4.21404"
                           yFract="0.49929384"
                           z3="6.42686"
                           zFract="0.28923762"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23004"
                           xFract="0.50118957"
                           y3="4.24987"
                           yFract="0.5035391"
                           z3="6.37169"
                           zFract="0.28675473"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3158"
                           xFract="0.74831754"
                           y3="8.4042"
                           yFract="0.99575829"
                           z3="4.22434"
                           zFract="0.19011431"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20849"
                           xFract="0.49863626"
                           y3="8.40828"
                           yFract="0.99624171"
                           z3="6.4469"
                           zFract="0.29013951"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18674"
                           xFract="0.49605924"
                           y3="2.07156"
                           yFract="0.2454455"
                           z3="8.54709"
                           zFract="0.38465752"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33832"
                           xFract="0.75098578"
                           y3="2.10819"
                           yFract="0.24978555"
                           z3="6.37852"
                           zFract="0.28706211"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24374"
                           xFract="0.5028128"
                           y3="6.33281"
                           yFract="0.75033294"
                           z3="4.22804"
                           zFract="0.19028083"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.39389"
                           xFract="0.75756991"
                           y3="4.23597"
                           yFract="0.50189218"
                           z3="8.51806"
                           zFract="0.38335104"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10443"
                           xFract="0.24934005"
                           y3="4.18867"
                           yFract="0.49628791"
                           z3="4.22017"
                           zFract="0.18992664"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01519"
                           xFract="0.00179976"
                           y3="0.01274"
                           yFract="0.00150948"
                           z3="6.39711"
                           zFract="0.28789874"/>
                     <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="0.03131"
                           xFract="0.00370972"
                           y3="2.16695"
                           yFract="0.25674763"
                           z3="6.45034"
                           zFract="0.29029433"/>
                     <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="2.15833"
                           xFract="0.2557263"
                           y3="-0.00363"
                           yFract="-0.00043009"
                           z3="6.47468"
                           zFract="0.29138974"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.17338"
                           xFract="0.02054265"
                           y3="0.0053"
                           yFract="0.00062796"
                           z3="4.24737"
                           zFract="0.19115077"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00249"
                           xFract="0.00029502"
                           y3="0.00699"
                           yFract="0.0008282"
                           z3="8.55829"
                           zFract="0.38516157"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24817536"
                           y3="1.9905"
                           yFract="0.23584123"
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                           zFract="0.19656076"/>
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                           xFract="0.24574408"
                           y3="2.13489"
                           yFract="0.25294905"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.19738"
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                           z3="6.41369"
                           zFract="0.28864491"/>
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                           y3="0.0000"
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                           xFract="0.74853081"
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                           yFract="0.25057583"
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                           xFract="0.0000"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.26461493"
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                           yFract="0.50075829"
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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"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <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="0.49323341"
                           y3="4.18591"
                           yFract="0.4959609"
                           z3="10.12468"
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                           xFract="0.25122038"
                           y3="0.01284"
                           yFract="0.00152133"
                           z3="4.22336"
                           zFract="0.19007021"/>
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                           xFract="0.2494609"
                           y3="2.09626"
                           yFract="0.24837204"
                           z3="6.42642"
                           zFract="0.28921782"/>
                     <atom elementType="Ni"
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                           xFract="0.2527109"
                           y3="0.0120"
                           yFract="0.0014218"
                           z3="8.53752"
                           zFract="0.38422682"/>
                     <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"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.01231"
                           xFract="0.00145853"
                           y3="2.12411"
                           yFract="0.2516718"
                           z3="8.5334"
                           zFract="0.3840414"/>
                     <atom elementType="Ni"
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                           xFract="0.99958649"
                           y3="6.31604"
                           yFract="0.74834597"
                           z3="4.26017"
                           zFract="0.19172682"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01294"
                           xFract="0.2385"
                           y3="4.2352"
                           yFract="0.50180095"
                           z3="8.51519"
                           zFract="0.38322187"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43444"
                           xFract="0.99934123"
                           y3="2.10782"
                           yFract="0.24974171"
                           z3="4.20264"
                           zFract="0.18913771"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35198"
                           xFract="0.75260427"
                           y3="4.22765"
                           yFract="0.5009064"
                           z3="4.21677"
                           zFract="0.18977363"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31434"
                           xFract="0.74814455"
                           y3="0.02492"
                           yFract="0.00295261"
                           z3="8.52276"
                           zFract="0.38356256"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19746"
                           xFract="0.49732938"
                           y3="2.08616"
                           yFract="0.24717536"
                           z3="4.27349"
                           zFract="0.19232628"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15752"
                           xFract="0.25563033"
                           y3="6.33615"
                           yFract="0.75072867"
                           z3="6.39781"
                           zFract="0.28793024"/>
                     <atom elementType="Mg"
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                           x3="0.03843"
                           xFract="0.00455332"
                           y3="6.3371"
                           yFract="0.75084123"
                           z3="8.5170"
                           zFract="0.38330333"/>
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                           x3="6.30291"
                           xFract="0.74679028"
                           y3="6.33291"
                           yFract="0.75034479"
                           z3="6.40495"
                           zFract="0.28825158"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.19403"
                           xFract="0.49692299"
                           y3="6.44757"
                           yFract="0.76393009"
                           z3="8.69387"
                           zFract="0.39126328"/>
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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="a24"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.02802"
                           xFract="0.00331991"
                           y3="4.21397"
                           yFract="0.49928555"
                           z3="6.42724"
                           zFract="0.28925473"/>
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                           x3="4.23019"
                           xFract="0.50120735"
                           y3="4.24989"
                           yFract="0.50354147"
                           z3="6.37101"
                           zFract="0.28672412"/>
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                           id="a30"
                           x3="6.31582"
                           xFract="0.74831991"
                           y3="8.40428"
                           yFract="0.99576777"
                           z3="4.2243"
                           zFract="0.19011251"/>
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                           x3="4.20833"
                           xFract="0.4986173"
                           y3="8.40843"
                           yFract="0.99625948"
                           z3="6.44664"
                           zFract="0.29012781"/>
                     <atom elementType="Zn"
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                           x3="4.18698"
                           xFract="0.49608768"
                           y3="2.07098"
                           yFract="0.24537678"
                           z3="8.54627"
                           zFract="0.38462061"/>
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                           x3="6.33845"
                           xFract="0.75100118"
                           y3="2.10809"
                           yFract="0.2497737"
                           z3="6.37803"
                           zFract="0.28704005"/>
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                           xFract="0.5028128"
                           y3="6.33296"
                           yFract="0.75035071"
                           z3="4.22769"
                           zFract="0.19026508"/>
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                           xFract="0.75767654"
                           y3="4.23605"
                           yFract="0.50190166"
                           z3="8.51749"
                           zFract="0.38332538"/>
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                           xFract="0.24931991"
                           y3="4.18862"
                           yFract="0.49628199"
                           z3="4.22039"
                           zFract="0.18993654"/>
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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="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a46" order="S"/>
                     <bond atomRefs2="a23 a66" 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 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
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                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
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                     <bond atomRefs2="a28 a63" order="S"/>
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                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
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                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
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                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
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                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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>
                     <atom elementType="H"
                           id="a1"
                           x3="4.16328"
                           xFract="0.49327962"
                           y3="4.18525"
                           yFract="0.4958827"
                           z3="10.12571"
                           zFract="0.45570252"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11939"
                           xFract="0.25111256"
                           y3="0.01285"
                           yFract="0.00152251"
                           z3="4.22341"
                           zFract="0.19007246"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10539"
                           xFract="0.24945379"
                           y3="2.09625"
                           yFract="0.24837085"
                           z3="6.42659"
                           zFract="0.28922547"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13279"
                           xFract="0.25270024"
                           y3="0.01215"
                           yFract="0.00143957"
                           z3="8.53785"
                           zFract="0.38424167"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01247"
                           xFract="0.00147749"
                           y3="2.12426"
                           yFract="0.25168957"
                           z3="8.53368"
                           zFract="0.38405401"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43662"
                           xFract="0.99959953"
                           y3="6.3159"
                           yFract="0.74832938"
                           z3="4.2603"
                           zFract="0.19173267"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01324"
                           xFract="0.23853555"
                           y3="4.23517"
                           yFract="0.50179739"
                           z3="8.51562"
                           zFract="0.38324122"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43445"
                           xFract="0.99934242"
                           y3="2.10798"
                           yFract="0.24976066"
                           z3="4.20279"
                           zFract="0.18914446"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35186"
                           xFract="0.75259005"
                           y3="4.22778"
                           yFract="0.5009218"
                           z3="4.21703"
                           zFract="0.18978533"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3143"
                           xFract="0.74813981"
                           y3="0.02498"
                           yFract="0.00295972"
                           z3="8.52347"
                           zFract="0.38359451"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19755"
                           xFract="0.49734005"
                           y3="2.08627"
                           yFract="0.24718839"
                           z3="4.2733"
                           zFract="0.19231773"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15757"
                           xFract="0.25563626"
                           y3="6.33616"
                           yFract="0.75072986"
                           z3="6.3983"
                           zFract="0.2879523"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03855"
                           xFract="0.00456754"
                           y3="6.33698"
                           yFract="0.75082701"
                           z3="8.51745"
                           zFract="0.38332358"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30293"
                           xFract="0.74679265"
                           y3="6.33286"
                           yFract="0.75033886"
                           z3="6.40538"
                           zFract="0.28827093"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19398"
                           xFract="0.49691706"
                           y3="6.44717"
                           yFract="0.7638827"
                           z3="8.69463"
                           zFract="0.39129748"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02811"
                           xFract="0.00333057"
                           y3="4.21402"
                           yFract="0.49929147"
                           z3="6.42697"
                           zFract="0.28924257"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23008"
                           xFract="0.50119431"
                           y3="4.24988"
                           yFract="0.50354028"
                           z3="6.3715"
                           zFract="0.28674617"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31581"
                           xFract="0.74831872"
                           y3="8.40422"
                           yFract="0.99576066"
                           z3="4.22433"
                           zFract="0.19011386"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20845"
                           xFract="0.49863152"
                           y3="8.40832"
                           yFract="0.99624645"
                           z3="6.44683"
                           zFract="0.29013636"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18681"
                           xFract="0.49606754"
                           y3="2.0714"
                           yFract="0.24542654"
                           z3="8.54686"
                           zFract="0.38464716"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33836"
                           xFract="0.75099052"
                           y3="2.10816"
                           yFract="0.24978199"
                           z3="6.37838"
                           zFract="0.28705581"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24374"
                           xFract="0.5028128"
                           y3="6.33285"
                           yFract="0.75033768"
                           z3="4.22794"
                           zFract="0.19027633"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.39415"
                           xFract="0.75760071"
                           y3="4.23599"
                           yFract="0.50189455"
                           z3="8.5179"
                           zFract="0.38334383"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10438"
                           xFract="0.24933412"
                           y3="4.18866"
                           yFract="0.49628673"
                           z3="4.22023"
                           zFract="0.18992934"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0152"
                           xFract="0.00180095"
                           y3="0.01273"
                           yFract="0.00150829"
                           z3="6.39732"
                           zFract="0.28790819"/>
                     <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="0.03134"
                           xFract="0.00371327"
                           y3="2.16692"
                           yFract="0.25674408"
                           z3="6.45022"
                           zFract="0.29028893"/>
                     <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="2.15821"
                           xFract="0.25571209"
                           y3="-0.00365"
                           yFract="-0.00043246"
                           z3="6.4746"
                           zFract="0.29138614"/>
                     <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="0.1732"
                           xFract="0.02052133"
                           y3="0.00534"
                           yFract="0.0006327"
                           z3="4.24758"
                           zFract="0.19116022"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00029384"
                           y3="0.00689"
                           yFract="0.00081635"
                           z3="8.55824"
                           zFract="0.38515932"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24817654"
                           y3="1.99058"
                           yFract="0.23585071"
                           z3="4.36747"
                           zFract="0.19655581"/>
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                           xFract="0.24575355"
                           y3="2.13489"
                           yFract="0.25294905"
                           z3="8.52703"
                           zFract="0.38375473"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49821801"
                           y3="2.19735"
                           yFract="0.26034953"
                           z3="6.41353"
                           zFract="0.28863771"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74584953"
                           y3="8.4226"
                           yFract="0.99793839"
                           z3="6.4268"
                           zFract="0.28923492"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.48150474"
                           y3="0.02783"
                           yFract="0.00329739"
                           z3="4.14724"
                           zFract="0.18664446"/>
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                           x3="4.22292"
                           xFract="0.50034597"
                           y3="0.05772"
                           yFract="0.00683886"
                           z3="8.80517"
                           zFract="0.39627228"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31755"
                           xFract="0.74852488"
                           y3="2.11493"
                           yFract="0.25058412"
                           z3="4.22001"
                           zFract="0.18991944"/>
                     <atom elementType="O"
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                           x3="6.3518"
                           xFract="0.75258294"
                           y3="2.14105"
                           yFract="0.25367891"
                           z3="8.55212"
                           zFract="0.38488389"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.02077"
                           xFract="0.0024609"
                           y3="6.28376"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.56">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.22781"
                           yFract="0.50092536"
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                           yFract="0.75072986"
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                           y3="4.24987"
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                           y3="8.40421"
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                           yFract="0.99624408"
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                     <bond atomRefs2="a37 a49" order="S"/>
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                     <bond atomRefs2="a38 a79" order="S"/>
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                     <bond atomRefs2="a40 a72" 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.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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                           id="a1"
                           x3="4.16507"
                           xFract="0.49349171"
                           y3="4.1823"
                           yFract="0.49553318"
                           z3="10.12611"
                           zFract="0.45572052"/>
                     <atom elementType="Ni"
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                           x3="2.12229"
                           xFract="0.25145616"
                           y3="0.01424"
                           yFract="0.0016872"
                           z3="4.22178"
                           zFract="0.1899991"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10562"
                           xFract="0.24948104"
                           y3="2.09552"
                           yFract="0.24828436"
                           z3="6.42686"
                           zFract="0.28923762"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13395"
                           xFract="0.25283768"
                           y3="0.01266"
                           yFract="0.0015"
                           z3="8.53843"
                           zFract="0.38426778"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01232"
                           xFract="0.00145972"
                           y3="2.12546"
                           yFract="0.25183175"
                           z3="8.53403"
                           zFract="0.38406976"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43655"
                           xFract="0.99959123"
                           y3="6.31726"
                           yFract="0.74849052"
                           z3="4.26063"
                           zFract="0.19174752"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01224"
                           xFract="0.23841706"
                           y3="4.23548"
                           yFract="0.50183412"
                           z3="8.51634"
                           zFract="0.38327363"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43463"
                           xFract="0.99936374"
                           y3="2.10735"
                           yFract="0.24968602"
                           z3="4.20254"
                           zFract="0.18913321"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35115"
                           xFract="0.75250592"
                           y3="4.22775"
                           yFract="0.50091825"
                           z3="4.21785"
                           zFract="0.18982223"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31331"
                           xFract="0.74802251"
                           y3="0.02598"
                           yFract="0.0030782"
                           z3="8.52338"
                           zFract="0.38359046"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19737"
                           xFract="0.49731872"
                           y3="2.08657"
                           yFract="0.24722393"
                           z3="4.27452"
                           zFract="0.19237264"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15712"
                           xFract="0.25558294"
                           y3="6.3364"
                           yFract="0.75075829"
                           z3="6.3995"
                           zFract="0.2880063"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03897"
                           xFract="0.0046173"
                           y3="6.33691"
                           yFract="0.75081872"
                           z3="8.51709"
                           zFract="0.38330738"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30341"
                           xFract="0.74684953"
                           y3="6.33394"
                           yFract="0.75046682"
                           z3="6.40589"
                           zFract="0.28829388"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19277"
                           xFract="0.4967737"
                           y3="6.44901"
                           yFract="0.76410071"
                           z3="8.69638"
                           zFract="0.39137624"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02821"
                           xFract="0.00334242"
                           y3="4.2145"
                           yFract="0.49934834"
                           z3="6.42782"
                           zFract="0.28928083"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22881"
                           xFract="0.50104384"
                           y3="4.24969"
                           yFract="0.50351777"
                           z3="6.37346"
                           zFract="0.28683438"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31576"
                           xFract="0.7483128"
                           y3="8.40461"
                           yFract="0.99580687"
                           z3="4.22467"
                           zFract="0.19012916"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20898"
                           xFract="0.49869431"
                           y3="8.40959"
                           yFract="0.99639692"
                           z3="6.44833"
                           zFract="0.29020387"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18606"
                           xFract="0.49597867"
                           y3="2.06921"
                           yFract="0.24516706"
                           z3="8.54812"
                           zFract="0.38470387"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33794"
                           xFract="0.75094076"
                           y3="2.1069"
                           yFract="0.2496327"
                           z3="6.37885"
                           zFract="0.28707696"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24318"
                           xFract="0.50274645"
                           y3="6.33322"
                           yFract="0.75038152"
                           z3="4.22767"
                           zFract="0.19026418"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.39503"
                           xFract="0.75770498"
                           y3="4.23577"
                           yFract="0.50186848"
                           z3="8.51873"
                           zFract="0.38338119"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10542"
                           xFract="0.24945735"
                           y3="4.18859"
                           yFract="0.49627844"
                           z3="4.22064"
                           zFract="0.18994779"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01491"
                           xFract="0.00176659"
                           y3="0.01308"
                           yFract="0.00154976"
                           z3="6.39885"
                           zFract="0.28797705"/>
                     <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="0.0313"
                           xFract="0.00370853"
                           y3="2.16689"
                           yFract="0.25674052"
                           z3="6.45099"
                           zFract="0.29032358"/>
                     <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="2.15835"
                           xFract="0.25572867"
                           y3="-0.00407"
                           yFract="-0.00048223"
                           z3="6.4763"
                           zFract="0.29146265"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.17225"
                           xFract="0.02040877"
                           y3="0.00569"
                           yFract="0.00067417"
                           z3="4.24736"
                           zFract="0.19115032"/>
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                           id="a48"
                           x3="0.00151"
                           xFract="0.00017891"
                           y3="0.00556"
                           yFract="0.00065877"
                           z3="8.55886"
                           zFract="0.38518722"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.09487"
                           xFract="0.24820735"
                           y3="1.99028"
                           yFract="0.23581517"
                           z3="4.36786"
                           zFract="0.19657336"/>
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                           x3="2.0741"
                           xFract="0.24574645"
                           y3="2.13641"
                           yFract="0.25312915"
                           z3="8.52771"
                           zFract="0.38378533"/>
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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="4.20488"
                           xFract="0.49820853"
                           y3="2.19677"
                           yFract="0.26028081"
                           z3="6.41459"
                           zFract="0.28868542"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74582464"
                           y3="8.42229"
                           yFract="0.99790166"
                           z3="6.4286"
                           zFract="0.28931593"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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="4.16586"
                           xFract="0.49358531"
                           y3="4.18092"
                           yFract="0.49536967"
                           z3="10.12829"
                           zFract="0.45581863"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12344"
                           xFract="0.25159242"
                           y3="0.01478"
                           yFract="0.00175118"
                           z3="4.22101"
                           zFract="0.18996445"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10571"
                           xFract="0.24949171"
                           y3="2.09514"
                           yFract="0.24823934"
                           z3="6.42701"
                           zFract="0.28924437"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13446"
                           xFract="0.2528981"
                           y3="0.0129"
                           yFract="0.00152844"
                           z3="8.53868"
                           zFract="0.38427903"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0122"
                           xFract="0.0014455"
                           y3="2.1260"
                           yFract="0.25189573"
                           z3="8.53418"
                           zFract="0.38407651"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43654"
                           xFract="0.99959005"
                           y3="6.31798"
                           yFract="0.74857583"
                           z3="4.26077"
                           zFract="0.19175383"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01179"
                           xFract="0.23836374"
                           y3="4.23564"
                           yFract="0.50185308"
                           z3="8.51667"
                           zFract="0.38328848"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43472"
                           xFract="0.99937441"
                           y3="2.10703"
                           yFract="0.2496481"
                           z3="4.2024"
                           zFract="0.18912691"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35084"
                           xFract="0.75246919"
                           y3="4.22771"
                           yFract="0.50091351"
                           z3="4.21825"
                           zFract="0.18984023"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31289"
                           xFract="0.74797275"
                           y3="0.02645"
                           yFract="0.00313389"
                           z3="8.52328"
                           zFract="0.38358596"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19728"
                           xFract="0.49730806"
                           y3="2.08668"
                           yFract="0.24723697"
                           z3="4.27517"
                           zFract="0.19240189"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15693"
                           xFract="0.25556043"
                           y3="6.33654"
                           yFract="0.75077488"
                           z3="6.39999"
                           zFract="0.28802835"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03911"
                           xFract="0.00463389"
                           y3="6.33694"
                           yFract="0.75082227"
                           z3="8.51688"
                           zFract="0.38329793"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30361"
                           xFract="0.74687322"
                           y3="6.33442"
                           yFract="0.7505237"
                           z3="6.40614"
                           zFract="0.28830513"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1922"
                           xFract="0.49670616"
                           y3="6.44997"
                           yFract="0.76421445"
                           z3="8.69718"
                           zFract="0.39141224"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02821"
                           xFract="0.00334242"
                           y3="4.21472"
                           yFract="0.49937441"
                           z3="6.42828"
                           zFract="0.28930153"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22831"
                           xFract="0.5009846"
                           y3="4.24963"
                           yFract="0.50351066"
                           z3="6.37442"
                           zFract="0.28687759"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31575"
                           xFract="0.74831161"
                           y3="8.40479"
                           yFract="0.9958282"
                           z3="4.22483"
                           zFract="0.19013636"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20919"
                           xFract="0.49871919"
                           y3="8.4102"
                           yFract="0.99646919"
                           z3="6.44907"
                           zFract="0.29023717"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18572"
                           xFract="0.49593839"
                           y3="2.06826"
                           yFract="0.2450545"
                           z3="8.54876"
                           zFract="0.38473267"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33777"
                           xFract="0.75092062"
                           y3="2.10632"
                           yFract="0.24956398"
                           z3="6.37904"
                           zFract="0.28708551"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24291"
                           xFract="0.50271445"
                           y3="6.3334"
                           yFract="0.75040284"
                           z3="4.22756"
                           zFract="0.19025923"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.39551"
                           xFract="0.75776185"
                           y3="4.2357"
                           yFract="0.50186019"
                           z3="8.51913"
                           zFract="0.38339919"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10589"
                           xFract="0.24951303"
                           y3="4.18858"
                           yFract="0.49627725"
                           z3="4.22089"
                           zFract="0.18995905"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01483"
                           xFract="0.00175711"
                           y3="0.01327"
                           yFract="0.00157227"
                           z3="6.39976"
                           zFract="0.288018"/>
                     <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="0.03129"
                           xFract="0.00370735"
                           y3="2.16683"
                           yFract="0.25673341"
                           z3="6.45133"
                           zFract="0.29033888"/>
                     <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="2.15839"
                           xFract="0.25573341"
                           y3="-0.00431"
                           yFract="-0.00051066"
                           z3="6.47721"
                           zFract="0.2915036"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.17185"
                           xFract="0.02036137"
                           y3="0.0059"
                           yFract="0.00069905"
                           z3="4.24739"
                           zFract="0.19115167"/>
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                           x3="0.00102"
                           xFract="0.00012085"
                           y3="0.00484"
                           yFract="0.00057346"
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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.61">
                  <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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                           xFract="0.49372512"
                           y3="4.17886"
                           yFract="0.49512559"
                           z3="10.13155"
                           zFract="0.45596535"/>
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                           x3="2.12515"
                           xFract="0.25179502"
                           y3="0.0156"
                           yFract="0.00184834"
                           z3="4.21985"
                           zFract="0.18991224"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10583"
                           xFract="0.24950592"
                           y3="2.09457"
                           yFract="0.2481718"
                           z3="6.42723"
                           zFract="0.28925428"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13523"
                           xFract="0.25298934"
                           y3="0.01327"
                           yFract="0.00157227"
                           z3="8.53905"
                           zFract="0.38429568"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01202"
                           xFract="0.00142417"
                           y3="2.12682"
                           yFract="0.25199289"
                           z3="8.5344"
                           zFract="0.38408641"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43654"
                           xFract="0.99959005"
                           y3="6.31905"
                           yFract="0.74870261"
                           z3="4.26099"
                           zFract="0.19176373"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01113"
                           xFract="0.23828555"
                           y3="4.23589"
                           yFract="0.5018827"
                           z3="8.51717"
                           zFract="0.38331098"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43485"
                           xFract="0.99938981"
                           y3="2.10654"
                           yFract="0.24959005"
                           z3="4.20219"
                           zFract="0.18911746"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35039"
                           xFract="0.75241588"
                           y3="4.22765"
                           yFract="0.5009064"
                           z3="4.21884"
                           zFract="0.18986679"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31226"
                           xFract="0.7478981"
                           y3="0.02715"
                           yFract="0.00321682"
                           z3="8.52314"
                           zFract="0.38357966"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19714"
                           xFract="0.49729147"
                           y3="2.08685"
                           yFract="0.24725711"
                           z3="4.27616"
                           zFract="0.19244644"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15664"
                           xFract="0.25552607"
                           y3="6.33675"
                           yFract="0.75079976"
                           z3="6.40071"
                           zFract="0.28806076"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03932"
                           xFract="0.00465877"
                           y3="6.33699"
                           yFract="0.7508282"
                           z3="8.51657"
                           zFract="0.38328398"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3039"
                           xFract="0.74690758"
                           y3="6.33513"
                           yFract="0.75060782"
                           z3="6.4065"
                           zFract="0.28832133"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19134"
                           xFract="0.49660427"
                           y3="6.45141"
                           yFract="0.76438507"
                           z3="8.69839"
                           zFract="0.3914667"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.02822"
                           xFract="0.0033436"
                           y3="4.21504"
                           yFract="0.49941232"
                           z3="6.42897"
                           zFract="0.28933258"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22756"
                           xFract="0.50089573"
                           y3="4.24956"
                           yFract="0.50350237"
                           z3="6.37585"
                           zFract="0.28694194"/>
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                           id="a30"
                           x3="6.31574"
                           xFract="0.74831043"
                           y3="8.40507"
                           yFract="0.99586137"
                           z3="4.22507"
                           zFract="0.19014716"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2095"
                           xFract="0.49875592"
                           y3="8.41112"
                           yFract="0.9965782"
                           z3="6.45017"
                           zFract="0.29028668"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18521"
                           xFract="0.49587796"
                           y3="2.06682"
                           yFract="0.24488389"
                           z3="8.54972"
                           zFract="0.38477588"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33752"
                           xFract="0.750891"
                           y3="2.10544"
                           yFract="0.24945972"
                           z3="6.37932"
                           zFract="0.28709811"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2425"
                           xFract="0.50266588"
                           y3="6.33367"
                           yFract="0.75043483"
                           z3="4.22739"
                           zFract="0.19025158"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.39624"
                           xFract="0.75784834"
                           y3="4.23559"
                           yFract="0.50184716"
                           z3="8.51972"
                           zFract="0.38342574"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10659"
                           xFract="0.24959597"
                           y3="4.18856"
                           yFract="0.49627488"
                           z3="4.22126"
                           zFract="0.1899757"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0147"
                           xFract="0.00174171"
                           y3="0.01356"
                           yFract="0.00160664"
                           z3="6.40112"
                           zFract="0.28807921"/>
                     <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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                           x3="0.03127"
                           xFract="0.00370498"
                           y3="2.16674"
                           yFract="0.25672275"
                           z3="6.45184"
                           zFract="0.29036184"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.15846"
                           xFract="0.25574171"
                           y3="-0.00466"
                           yFract="-0.00055213"
                           z3="6.47858"
                           zFract="0.29156526"/>
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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="0.02029147"
                           y3="0.00623"
                           yFract="0.00073815"
                           z3="4.24744"
                           zFract="0.19115392"/>
                     <atom elementType="O"
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                           x3="0.00028"
                           xFract="0.00003318"
                           y3="0.00377"
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                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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="4.16754"
                           xFract="0.49378436"
                           y3="4.17801"
                           yFract="0.49502488"
                           z3="10.1328"
                           zFract="0.4560216"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1250"
                           xFract="0.25177725"
                           y3="0.01563"
                           yFract="0.0018519"
                           z3="4.2196"
                           zFract="0.18990099"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1058"
                           xFract="0.24950237"
                           y3="2.09439"
                           yFract="0.24815047"
                           z3="6.42737"
                           zFract="0.28926058"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13534"
                           xFract="0.25300237"
                           y3="0.0134"
                           yFract="0.00158768"
                           z3="8.53923"
                           zFract="0.38430378"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01194"
                           xFract="0.00141469"
                           y3="2.12703"
                           yFract="0.25201777"
                           z3="8.53451"
                           zFract="0.38409136"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43661"
                           xFract="0.99959834"
                           y3="6.31938"
                           yFract="0.74874171"
                           z3="4.26108"
                           zFract="0.19176778"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01108"
                           xFract="0.23827962"
                           y3="4.23597"
                           yFract="0.50189218"
                           z3="8.51739"
                           zFract="0.38332088"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43489"
                           xFract="0.99939455"
                           y3="2.10642"
                           yFract="0.24957583"
                           z3="4.20215"
                           zFract="0.18911566"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35029"
                           xFract="0.75240403"
                           y3="4.22765"
                           yFract="0.5009064"
                           z3="4.2191"
                           zFract="0.18987849"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31214"
                           xFract="0.74788389"
                           y3="0.02735"
                           yFract="0.00324052"
                           z3="8.52324"
                           zFract="0.38358416"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19713"
                           xFract="0.49729028"
                           y3="2.08686"
                           yFract="0.24725829"
                           z3="4.27653"
                           zFract="0.1924631"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15662"
                           xFract="0.2555237"
                           y3="6.33683"
                           yFract="0.75080924"
                           z3="6.40094"
                           zFract="0.28807111"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0393"
                           xFract="0.0046564"
                           y3="6.33706"
                           yFract="0.75083649"
                           z3="8.51658"
                           zFract="0.38328443"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30393"
                           xFract="0.74691114"
                           y3="6.33523"
                           yFract="0.75061967"
                           z3="6.40674"
                           zFract="0.28833213"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1911"
                           xFract="0.49657583"
                           y3="6.45184"
                           yFract="0.76443602"
                           z3="8.69888"
                           zFract="0.39148875"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02819"
                           xFract="0.00334005"
                           y3="4.21514"
                           yFract="0.49942417"
                           z3="6.42918"
                           zFract="0.28934203"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22749"
                           xFract="0.50088744"
                           y3="4.24958"
                           yFract="0.50350474"
                           z3="6.37639"
                           zFract="0.28696625"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31573"
                           xFract="0.74830924"
                           y3="8.40513"
                           yFract="0.99586848"
                           z3="4.22515"
                           zFract="0.19015077"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20953"
                           xFract="0.49875948"
                           y3="8.41134"
                           yFract="0.99660427"
                           z3="6.45055"
                           zFract="0.29030378"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18506"
                           xFract="0.49586019"
                           y3="2.06665"
                           yFract="0.24486374"
                           z3="8.55019"
                           zFract="0.38479703"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33748"
                           xFract="0.75088626"
                           y3="2.10525"
                           yFract="0.2494372"
                           z3="6.37947"
                           zFract="0.28710486"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24241"
                           xFract="0.50265521"
                           y3="6.33372"
                           yFract="0.75044076"
                           z3="4.22748"
                           zFract="0.19025563"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.39636"
                           xFract="0.75786256"
                           y3="4.23562"
                           yFract="0.50185071"
                           z3="8.51998"
                           zFract="0.38343744"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10676"
                           xFract="0.24961611"
                           y3="4.18861"
                           yFract="0.49628081"
                           z3="4.22144"
                           zFract="0.1899838"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01475"
                           xFract="0.00174763"
                           y3="0.01369"
                           yFract="0.00162204"
                           z3="6.40167"
                           zFract="0.28810396"/>
                     <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="0.03125"
                           xFract="0.00370261"
                           y3="2.16666"
                           yFract="0.25671327"
                           z3="6.45201"
                           zFract="0.29036949"/>
                     <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="2.15853"
                           xFract="0.25575"
                           y3="-0.00477"
                           yFract="-0.00056517"
                           z3="6.47913"
                           zFract="0.29159001"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.17134"
                           xFract="0.02030095"
                           y3="0.00637"
                           yFract="0.00075474"
                           z3="4.24754"
                           zFract="0.19115842"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0001"
                           xFract="0.00001185"
                           y3="0.00348"
                           yFract="0.00041232"
                           z3="8.55983"
                           zFract="0.38523087"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24827844"
                           y3="1.99014"
                           yFract="0.23579858"
                           z3="4.36831"
                           zFract="0.19659361"/>
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                           xFract="0.24573223"
                           y3="2.13873"
                           yFract="0.25340403"
                           z3="8.52862"
                           zFract="0.38382628"/>
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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="0.49818957"
                           y3="2.19573"
                           yFract="0.26015758"
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                           zFract="0.28875023"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.99784953"
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                           xFract="0.2500"
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                           xFract="0.26446919"
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                           yFract="0.50078555"
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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.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="0.49385308"
                           y3="4.17704"
                           yFract="0.49490995"
                           z3="10.13409"
                           zFract="0.45607966"/>
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                           xFract="0.25157109"
                           y3="0.01512"
                           yFract="0.00179147"
                           z3="4.21973"
                           zFract="0.18990684"/>
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                           xFract="0.24947986"
                           y3="2.09428"
                           yFract="0.24813744"
                           z3="6.4276"
                           zFract="0.28927093"/>
                     <atom elementType="Ni"
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                           x3="2.1351"
                           xFract="0.25297393"
                           y3="0.01351"
                           yFract="0.00160071"
                           z3="8.5395"
                           zFract="0.38431593"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01183"
                           xFract="0.00140166"
                           y3="2.12704"
                           yFract="0.25201896"
                           z3="8.53468"
                           zFract="0.38409901"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43683"
                           xFract="0.99962441"
                           y3="6.31955"
                           yFract="0.74876185"
                           z3="4.2612"
                           zFract="0.19177318"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01144"
                           xFract="0.23832227"
                           y3="4.23603"
                           yFract="0.50189929"
                           z3="8.51767"
                           zFract="0.38333348"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43491"
                           xFract="0.99939692"
                           y3="2.10643"
                           yFract="0.24957701"
                           z3="4.2022"
                           zFract="0.18911791"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35036"
                           xFract="0.75241232"
                           y3="4.22767"
                           yFract="0.50090877"
                           z3="4.21943"
                           zFract="0.18989334"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31226"
                           xFract="0.7478981"
                           y3="0.0274"
                           yFract="0.00324645"
                           z3="8.52365"
                           zFract="0.38360261"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19722"
                           xFract="0.49730095"
                           y3="2.08679"
                           yFract="0.24725"
                           z3="4.27687"
                           zFract="0.1924784"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1568"
                           xFract="0.25554502"
                           y3="6.33694"
                           yFract="0.75082227"
                           z3="6.40107"
                           zFract="0.28807696"/>
                     <atom elementType="Mg"
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                           x3="0.0391"
                           xFract="0.0046327"
                           y3="6.33727"
                           yFract="0.75086137"
                           z3="8.51685"
                           zFract="0.38329658"/>
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                           id="a19"
                           x3="6.30379"
                           xFract="0.74689455"
                           y3="6.3350"
                           yFract="0.75059242"
                           z3="6.4072"
                           zFract="0.28835284"/>
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                           id="a20"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.19104"
                           xFract="0.49656872"
                           y3="6.45204"
                           yFract="0.76445972"
                           z3="8.69942"
                           zFract="0.39151305"/>
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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="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.02806"
                           xFract="0.00332464"
                           y3="4.21518"
                           yFract="0.49942891"
                           z3="6.4293"
                           zFract="0.28934743"/>
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                           id="a29"
                           x3="4.22785"
                           xFract="0.50093009"
                           y3="4.24971"
                           yFract="0.50352014"
                           z3="6.37693"
                           zFract="0.28699055"/>
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                           id="a30"
                           x3="6.31573"
                           xFract="0.74830924"
                           y3="8.4051"
                           yFract="0.99586493"
                           z3="4.2252"
                           zFract="0.19015302"/>
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                           xFract="0.49874289"
                           y3="8.41132"
                           yFract="0.9966019"
                           z3="6.45087"
                           zFract="0.29031818"/>
                     <atom elementType="Zn"
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                           x3="4.18498"
                           xFract="0.49585071"
                           y3="2.06722"
                           yFract="0.24493128"
                           z3="8.55088"
                           zFract="0.38482808"/>
                     <atom elementType="Zn"
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                           x3="6.33753"
                           xFract="0.75089218"
                           y3="2.10535"
                           yFract="0.24944905"
                           z3="6.37968"
                           zFract="0.28711431"/>
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                           xFract="0.50265877"
                           y3="6.33365"
                           yFract="0.75043246"
                           z3="4.22788"
                           zFract="0.19027363"/>
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                           xFract="0.75784005"
                           y3="4.23578"
                           yFract="0.50186967"
                           z3="8.52032"
                           zFract="0.38345275"/>
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                           xFract="0.24961493"
                           y3="4.18874"
                           yFract="0.49629621"
                           z3="4.22166"
                           zFract="0.1899937"/>
                     <atom elementType="Zn"
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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="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
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                           yFract="0.7500"
                           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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                     <bond atomRefs2="a17 a63" order="S"/>
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                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a46" order="S"/>
                     <bond atomRefs2="a23 a66" 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 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
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                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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="4.16953"
                           xFract="0.49402014"
                           y3="4.17472"
                           yFract="0.49463507"
                           z3="10.13665"
                           zFract="0.45619487"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11936"
                           xFract="0.251109"
                           y3="0.01397"
                           yFract="0.00165521"
                           z3="4.22005"
                           zFract="0.18992124"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10519"
                           xFract="0.24943009"
                           y3="2.09404"
                           yFract="0.248109"
                           z3="6.42815"
                           zFract="0.28929568"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13451"
                           xFract="0.25290403"
                           y3="0.01376"
                           yFract="0.00163033"
                           z3="8.54016"
                           zFract="0.38434563"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01155"
                           xFract="0.00136848"
                           y3="2.12708"
                           yFract="0.2520237"
                           z3="8.53509"
                           zFract="0.38411746"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43732"
                           xFract="0.99968246"
                           y3="6.31993"
                           yFract="0.74880687"
                           z3="4.26149"
                           zFract="0.19178623"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01228"
                           xFract="0.2384218"
                           y3="4.23617"
                           yFract="0.50191588"
                           z3="8.51831"
                           zFract="0.38336229"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43494"
                           xFract="0.99940047"
                           y3="2.10647"
                           yFract="0.24958175"
                           z3="4.20233"
                           zFract="0.18912376"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35051"
                           xFract="0.75243009"
                           y3="4.22774"
                           yFract="0.50091706"
                           z3="4.22021"
                           zFract="0.18992844"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31255"
                           xFract="0.74793246"
                           y3="0.02752"
                           yFract="0.00326066"
                           z3="8.52466"
                           zFract="0.38364806"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19741"
                           xFract="0.49732346"
                           y3="2.0866"
                           yFract="0.24722749"
                           z3="4.27769"
                           zFract="0.1925153"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15721"
                           xFract="0.2555936"
                           y3="6.33717"
                           yFract="0.75084953"
                           z3="6.40138"
                           zFract="0.28809091"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03863"
                           xFract="0.00457701"
                           y3="6.33773"
                           yFract="0.75091588"
                           z3="8.5175"
                           zFract="0.38332583"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30347"
                           xFract="0.74685664"
                           y3="6.33447"
                           yFract="0.75052962"
                           z3="6.40828"
                           zFract="0.28840144"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19091"
                           xFract="0.49655332"
                           y3="6.45248"
                           yFract="0.76451185"
                           z3="8.70069"
                           zFract="0.39157021"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02778"
                           xFract="0.00329147"
                           y3="4.21528"
                           yFract="0.49944076"
                           z3="6.42957"
                           zFract="0.28935959"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22868"
                           xFract="0.50102844"
                           y3="4.2500"
                           yFract="0.5035545"
                           z3="6.37818"
                           zFract="0.2870468"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3157"
                           xFract="0.74830569"
                           y3="8.40502"
                           yFract="0.99585545"
                           z3="4.22535"
                           zFract="0.19015977"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20907"
                           xFract="0.49870498"
                           y3="8.41126"
                           yFract="0.99659479"
                           z3="6.4516"
                           zFract="0.29035104"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.1848"
                           xFract="0.49582938"
                           y3="2.06856"
                           yFract="0.24509005"
                           z3="8.55249"
                           zFract="0.38490054"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33764"
                           xFract="0.75090521"
                           y3="2.10558"
                           yFract="0.2494763"
                           z3="6.38019"
                           zFract="0.28713726"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24251"
                           xFract="0.50266706"
                           y3="6.33351"
                           yFract="0.75041588"
                           z3="4.22882"
                           zFract="0.19031593"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.39571"
                           xFract="0.75778555"
                           y3="4.23615"
                           yFract="0.50191351"
                           z3="8.52113"
                           zFract="0.3834892"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10672"
                           xFract="0.24961137"
                           y3="4.18905"
                           yFract="0.49633294"
                           z3="4.2222"
                           zFract="0.190018"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01551"
                           xFract="0.00183768"
                           y3="0.01427"
                           yFract="0.00169076"
                           z3="6.40375"
                           zFract="0.28819757"/>
                     <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="0.03116"
                           xFract="0.00369194"
                           y3="2.16606"
                           yFract="0.25664218"
                           z3="6.45243"
                           zFract="0.29038839"/>
                     <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="2.15909"
                           xFract="0.25581635"
                           y3="-0.00494"
                           yFract="-0.00058531"
                           z3="6.48122"
                           zFract="0.29168407"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.1736"
                           xFract="0.02056872"
                           y3="0.00692"
                           yFract="0.00081991"
                           z3="4.24841"
                           zFract="0.19119757"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0001"
                           xFract="0.00001185"
                           y3="0.00336"
                           yFract="0.0003981"
                           z3="8.56053"
                           zFract="0.38526238"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24838033"
                           y3="1.99064"
                           yFract="0.23585782"
                           z3="4.36847"
                           zFract="0.19660081"/>
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                           xFract="0.24565521"
                           y3="2.13945"
                           yFract="0.25348934"
                           z3="8.52897"
                           zFract="0.38384203"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20449"
                           xFract="0.49816232"
                           y3="2.19491"
                           yFract="0.26006043"
                           z3="6.4168"
                           zFract="0.28878488"/>
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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="0.74570972"
                           y3="8.42202"
                           yFract="0.99786967"
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                           zFract="0.28953915"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           xFract="0.48138626"
                           y3="0.02705"
                           yFract="0.00320498"
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                           zFract="0.18658281"/>
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                           xFract="0.50029147"
                           y3="0.06069"
                           yFract="0.00719076"
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                           zFract="0.39663231"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31663"
                           xFract="0.74841588"
                           y3="2.11342"
                           yFract="0.25040521"
                           z3="4.22307"
                           zFract="0.19005716"/>
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                           x3="6.35262"
                           xFract="0.75268009"
                           y3="2.14499"
                           yFract="0.25414573"
                           z3="8.55673"
                           zFract="0.38509136"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.0222"
                           xFract="0.00263033"
                           y3="6.28691"
                           yFract="0.74489455"
                           z3="6.41745"
                           zFract="0.28881413"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.67">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.17362"
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                           y3="2.09399"
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                           yFract="0.00164218"
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                           yFract="0.74881872"
                           z3="4.26163"
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                           yFract="0.50192299"
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                           xFract="0.75244076"
                           y3="4.22778"
                           yFract="0.5009218"
                           z3="4.22052"
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                           xFract="0.7500"
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                           yFract="0.24721209"
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                           y3="6.33724"
                           yFract="0.75085782"
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                           yFract="0.75093839"
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                           y3="6.33424"
                           yFract="0.75050237"
                           z3="6.4088"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.76452962"
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                           yFract="0.49944431"
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                           xFract="0.50106635"
                           y3="4.2501"
                           yFract="0.50356635"
                           z3="6.3787"
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                           xFract="0.74829976"
                           y3="8.40497"
                           yFract="0.99584953"
                           z3="4.22545"
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                           y3="8.41121"
                           yFract="0.99658886"
                           z3="6.4519"
                           zFract="0.29036454"/>
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                           xFract="0.49582464"
                           y3="2.06917"
                           yFract="0.24516232"
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                     <bond atomRefs2="a36 a50" order="S"/>
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                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
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                     <bond atomRefs2="a38 a69" order="S"/>
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                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a45" 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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                           id="a1"
                           x3="4.17111"
                           xFract="0.49420735"
                           y3="4.17227"
                           yFract="0.49434479"
                           z3="10.13649"
                           zFract="0.45618767"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11669"
                           xFract="0.25079265"
                           y3="0.0131"
                           yFract="0.00155213"
                           z3="4.22045"
                           zFract="0.18993924"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10485"
                           xFract="0.24938981"
                           y3="2.09392"
                           yFract="0.24809479"
                           z3="6.42871"
                           zFract="0.28932088"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13392"
                           xFract="0.25283412"
                           y3="0.01399"
                           yFract="0.00165758"
                           z3="8.54092"
                           zFract="0.38437984"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01126"
                           xFract="0.00133412"
                           y3="2.12713"
                           yFract="0.25202962"
                           z3="8.53551"
                           zFract="0.38413636"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43768"
                           xFract="0.99972512"
                           y3="6.32015"
                           yFract="0.74883294"
                           z3="4.2618"
                           zFract="0.19180018"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01319"
                           xFract="0.23852962"
                           y3="4.23631"
                           yFract="0.50193246"
                           z3="8.5189"
                           zFract="0.38338884"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43498"
                           xFract="0.99940521"
                           y3="2.10663"
                           yFract="0.24960071"
                           z3="4.2025"
                           zFract="0.18913141"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35071"
                           xFract="0.75245379"
                           y3="4.22783"
                           yFract="0.50092773"
                           z3="4.2209"
                           zFract="0.1899595"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31281"
                           xFract="0.74796327"
                           y3="0.0276"
                           yFract="0.00327014"
                           z3="8.52582"
                           zFract="0.38370027"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19755"
                           xFract="0.49734005"
                           y3="2.08631"
                           yFract="0.24719313"
                           z3="4.27845"
                           zFract="0.1925495"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1577"
                           xFract="0.25565166"
                           y3="6.33732"
                           yFract="0.7508673"
                           z3="6.40176"
                           zFract="0.28810801"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03817"
                           xFract="0.00452251"
                           y3="6.33815"
                           yFract="0.75096564"
                           z3="8.5183"
                           zFract="0.38336184"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30309"
                           xFract="0.74681161"
                           y3="6.33395"
                           yFract="0.75046801"
                           z3="6.40944"
                           zFract="0.28845365"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19087"
                           xFract="0.49654858"
                           y3="6.45282"
                           yFract="0.76455213"
                           z3="8.7020"
                           zFract="0.39162916"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02751"
                           xFract="0.00325948"
                           y3="4.21535"
                           yFract="0.49944905"
                           z3="6.42983"
                           zFract="0.28937129"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2294"
                           xFract="0.50111374"
                           y3="4.25023"
                           yFract="0.50358175"
                           z3="6.37934"
                           zFract="0.28709901"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31559"
                           xFract="0.74829265"
                           y3="8.4049"
                           yFract="0.99584123"
                           z3="4.22556"
                           zFract="0.19016922"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20874"
                           xFract="0.49866588"
                           y3="8.41114"
                           yFract="0.99658057"
                           z3="6.45227"
                           zFract="0.29038119"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.1847"
                           xFract="0.49581754"
                           y3="2.0699"
                           yFract="0.24524882"
                           z3="8.55409"
                           zFract="0.38497255"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33775"
                           xFract="0.75091825"
                           y3="2.10587"
                           yFract="0.24951066"
                           z3="6.38076"
                           zFract="0.28716292"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24263"
                           xFract="0.50268128"
                           y3="6.33343"
                           yFract="0.7504064"
                           z3="4.2298"
                           zFract="0.19036004"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.39517"
                           xFract="0.75772156"
                           y3="4.23653"
                           yFract="0.50195853"
                           z3="8.52199"
                           zFract="0.3835279"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10666"
                           xFract="0.24960427"
                           y3="4.18929"
                           yFract="0.49636137"
                           z3="4.22274"
                           zFract="0.1900423"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01596"
                           xFract="0.001891"
                           y3="0.01465"
                           yFract="0.00173578"
                           z3="6.4052"
                           zFract="0.28826283"/>
                     <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="0.03107"
                           xFract="0.00368128"
                           y3="2.16564"
                           yFract="0.25659242"
                           z3="6.45267"
                           zFract="0.29039919"/>
                     <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="2.15952"
                           xFract="0.2558673"
                           y3="-0.00503"
                           yFract="-0.00059597"
                           z3="6.48272"
                           zFract="0.29175158"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.17483"
                           xFract="0.02071445"
                           y3="0.00726"
                           yFract="0.00086019"
                           z3="4.24913"
                           zFract="0.19122997"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00019"
                           xFract="0.00002251"
                           y3="0.00341"
                           yFract="0.00040403"
                           z3="8.56111"
                           zFract="0.38528848"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24843483"
                           y3="1.99088"
                           yFract="0.23588626"
                           z3="4.36859"
                           zFract="0.19660621"/>
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                           x3="2.07277"
                           xFract="0.24558886"
                           y3="2.13986"
                           yFract="0.25353791"
                           z3="8.52922"
                           zFract="0.38385329"/>
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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="4.20429"
                           xFract="0.49813863"
                           y3="2.19433"
                           yFract="0.25999171"
                           z3="6.41746"
                           zFract="0.28881458"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74565521"
                           y3="8.42218"
                           yFract="0.99788863"
                           z3="6.43509"
                           zFract="0.28960801"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.06396"
                           xFract="0.48151185"
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                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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="4.17088"
                           xFract="0.49418009"
                           y3="4.17264"
                           yFract="0.49438863"
                           z3="10.13636"
                           zFract="0.45618182"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11781"
                           xFract="0.25092536"
                           y3="0.01342"
                           yFract="0.00159005"
                           z3="4.2204"
                           zFract="0.18993699"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10494"
                           xFract="0.24940047"
                           y3="2.09397"
                           yFract="0.24810071"
                           z3="6.42861"
                           zFract="0.28931638"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13403"
                           xFract="0.25284716"
                           y3="0.01395"
                           yFract="0.00165284"
                           z3="8.54086"
                           zFract="0.38437714"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01131"
                           xFract="0.00134005"
                           y3="2.12715"
                           yFract="0.25203199"
                           z3="8.53545"
                           zFract="0.38413366"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43756"
                           xFract="0.9997109"
                           y3="6.32007"
                           yFract="0.74882346"
                           z3="4.26177"
                           zFract="0.19179883"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01303"
                           xFract="0.23851066"
                           y3="4.23628"
                           yFract="0.50192891"
                           z3="8.5188"
                           zFract="0.38338434"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43498"
                           xFract="0.99940521"
                           y3="2.10665"
                           yFract="0.24960308"
                           z3="4.20249"
                           zFract="0.18913096"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35069"
                           xFract="0.75245142"
                           y3="4.22783"
                           yFract="0.50092773"
                           z3="4.22075"
                           zFract="0.18995275"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31274"
                           xFract="0.74795498"
                           y3="0.02759"
                           yFract="0.00326896"
                           z3="8.52568"
                           zFract="0.38369397"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1975"
                           xFract="0.49733412"
                           y3="2.08633"
                           yFract="0.2471955"
                           z3="4.27831"
                           zFract="0.1925432"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15763"
                           xFract="0.25564336"
                           y3="6.33726"
                           yFract="0.75086019"
                           z3="6.40175"
                           zFract="0.28810756"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03827"
                           xFract="0.00453436"
                           y3="6.33804"
                           yFract="0.75095261"
                           z3="8.51822"
                           zFract="0.38335824"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30315"
                           xFract="0.74681872"
                           y3="6.33409"
                           yFract="0.7504846"
                           z3="6.40927"
                           zFract="0.28844599"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19089"
                           xFract="0.49655095"
                           y3="6.45275"
                           yFract="0.76454384"
                           z3="8.70181"
                           zFract="0.39162061"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02757"
                           xFract="0.00326659"
                           y3="4.21534"
                           yFract="0.49944787"
                           z3="6.4298"
                           zFract="0.28936994"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22919"
                           xFract="0.50108886"
                           y3="4.25015"
                           yFract="0.50357227"
                           z3="6.3791"
                           zFract="0.28708821"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31558"
                           xFract="0.74829147"
                           y3="8.40491"
                           yFract="0.99584242"
                           z3="4.22557"
                           zFract="0.19016967"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20881"
                           xFract="0.49867417"
                           y3="8.41116"
                           yFract="0.99658294"
                           z3="6.45215"
                           zFract="0.29037579"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18474"
                           xFract="0.49582227"
                           y3="2.0696"
                           yFract="0.24521327"
                           z3="8.55383"
                           zFract="0.38496085"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33772"
                           xFract="0.75091469"
                           y3="2.10581"
                           yFract="0.24950355"
                           z3="6.38071"
                           zFract="0.28716067"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24263"
                           xFract="0.50268128"
                           y3="6.33348"
                           yFract="0.75041232"
                           z3="4.22964"
                           zFract="0.19035284"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.39526"
                           xFract="0.75773223"
                           y3="4.23645"
                           yFract="0.50194905"
                           z3="8.52188"
                           zFract="0.38352295"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10668"
                           xFract="0.24960664"
                           y3="4.18922"
                           yFract="0.49635308"
                           z3="4.22266"
                           zFract="0.1900387"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01584"
                           xFract="0.00187678"
                           y3="0.01457"
                           yFract="0.0017263"
                           z3="6.40496"
                           zFract="0.28825203"/>
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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="0.03108"
                           xFract="0.00368246"
                           y3="2.16572"
                           yFract="0.2566019"
                           z3="6.45261"
                           zFract="0.29039649"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           x3="2.15945"
                           xFract="0.255859"
                           y3="-0.0050"
                           yFract="-0.00059242"
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                           zFract="0.29173942"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.0000237"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.72">
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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="0.49420972"
                           y3="4.17229"
                           yFract="0.49434716"
                           z3="10.13588"
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                           y3="0.01384"
                           yFract="0.00163981"
                           z3="4.22048"
                           zFract="0.18994059"/>
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                           xFract="0.24941114"
                           y3="2.09405"
                           yFract="0.24811019"
                           z3="6.42866"
                           zFract="0.28931863"/>
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                           x3="2.13404"
                           xFract="0.25284834"
                           y3="0.01396"
                           yFract="0.00165403"
                           z3="8.54114"
                           zFract="0.38438974"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00133531"
                           y3="2.12725"
                           yFract="0.25204384"
                           z3="8.53553"
                           zFract="0.38413726"/>
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                           x3="8.43739"
                           xFract="0.99969076"
                           y3="6.31994"
                           yFract="0.74880806"
                           z3="4.26186"
                           zFract="0.19180288"/>
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                           id="a9"
                           x3="2.0131"
                           xFract="0.23851896"
                           y3="4.23629"
                           yFract="0.50193009"
                           z3="8.51886"
                           zFract="0.38338704"/>
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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="0.9994064"
                           y3="2.10679"
                           yFract="0.24961967"
                           z3="4.20257"
                           zFract="0.18913456"/>
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                           id="a12"
                           x3="6.35075"
                           xFract="0.75245853"
                           y3="4.22786"
                           yFract="0.50093128"
                           z3="4.22071"
                           zFract="0.18995095"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31266"
                           xFract="0.7479455"
                           y3="0.02761"
                           yFract="0.00327133"
                           z3="8.52596"
                           zFract="0.38370657"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19744"
                           xFract="0.49732701"
                           y3="2.08622"
                           yFract="0.24718246"
                           z3="4.27834"
                           zFract="0.19254455"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15769"
                           xFract="0.25565047"
                           y3="6.33716"
                           yFract="0.75084834"
                           z3="6.40196"
                           zFract="0.28811701"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03831"
                           xFract="0.0045391"
                           y3="6.33796"
                           yFract="0.75094313"
                           z3="8.51845"
                           zFract="0.38336859"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30311"
                           xFract="0.74681398"
                           y3="6.33418"
                           yFract="0.75049526"
                           z3="6.40943"
                           zFract="0.2884532"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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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="a22"
                           x3="4.19093"
                           xFract="0.49655569"
                           y3="6.45272"
                           yFract="0.76454028"
                           z3="8.7020"
                           zFract="0.39162916"/>
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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="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.02758"
                           xFract="0.00326777"
                           y3="4.21534"
                           yFract="0.49944787"
                           z3="6.42987"
                           zFract="0.28937309"/>
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                           id="a29"
                           x3="4.22897"
                           xFract="0.5010628"
                           y3="4.25005"
                           yFract="0.50356043"
                           z3="6.37909"
                           zFract="0.28708776"/>
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                           x3="6.3155"
                           xFract="0.74828199"
                           y3="8.40486"
                           yFract="0.99583649"
                           z3="4.22572"
                           zFract="0.19017642"/>
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                           x3="4.20883"
                           xFract="0.49867654"
                           y3="8.41113"
                           yFract="0.99657938"
                           z3="6.4522"
                           zFract="0.29037804"/>
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                           x3="4.18478"
                           xFract="0.49582701"
                           y3="2.0695"
                           yFract="0.24520142"
                           z3="8.55399"
                           zFract="0.38496805"/>
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                           x3="6.33769"
                           xFract="0.75091114"
                           y3="2.10581"
                           yFract="0.24950355"
                           z3="6.38088"
                           zFract="0.28716832"/>
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                           xFract="0.50268957"
                           y3="6.33358"
                           yFract="0.75042417"
                           z3="4.22975"
                           zFract="0.19035779"/>
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                           xFract="0.75772393"
                           y3="4.23645"
                           yFract="0.50194905"
                           z3="8.52207"
                           zFract="0.3835315"/>
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                           xFract="0.24961019"
                           y3="4.18915"
                           yFract="0.49634479"
                           z3="4.22274"
                           zFract="0.1900423"/>
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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="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           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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                           xFract="0.00186256"
                           y3="0.01455"
                           yFract="0.00172393"
                           z3="6.40512"
                           zFract="0.28825923"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00367891"
                           y3="2.1657"
                           yFract="0.25659953"
                           z3="6.45259"
                           zFract="0.29039559"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.25586611"
                           y3="-0.00497"
                           yFract="-0.00058886"
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                           zFract="0.29174257"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.00709"
                           yFract="0.00084005"
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                           yFract="0.00041706"
                           z3="8.56123"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
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                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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="4.17136"
                           xFract="0.49423697"
                           y3="4.17196"
                           yFract="0.49430806"
                           z3="10.13541"
                           zFract="0.45613906"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12127"
                           xFract="0.25133531"
                           y3="0.01425"
                           yFract="0.00168839"
                           z3="4.22057"
                           zFract="0.18994464"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10511"
                           xFract="0.24942062"
                           y3="2.09413"
                           yFract="0.24811967"
                           z3="6.42871"
                           zFract="0.28932088"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13404"
                           xFract="0.25284834"
                           y3="0.01397"
                           yFract="0.00165521"
                           z3="8.5414"
                           zFract="0.38440144"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01124"
                           xFract="0.00133175"
                           y3="2.12734"
                           yFract="0.2520545"
                           z3="8.53561"
                           zFract="0.38414086"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43723"
                           xFract="0.9996718"
                           y3="6.31982"
                           yFract="0.74879384"
                           z3="4.26194"
                           zFract="0.19180648"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01316"
                           xFract="0.23852607"
                           y3="4.2363"
                           yFract="0.50193128"
                           z3="8.51892"
                           zFract="0.38338974"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.4350"
                           xFract="0.99940758"
                           y3="2.10692"
                           yFract="0.24963507"
                           z3="4.20265"
                           zFract="0.18913816"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35081"
                           xFract="0.75246564"
                           y3="4.2279"
                           yFract="0.50093602"
                           z3="4.22067"
                           zFract="0.18994914"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31258"
                           xFract="0.74793602"
                           y3="0.02763"
                           yFract="0.0032737"
                           z3="8.52624"
                           zFract="0.38371917"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19737"
                           xFract="0.49731872"
                           y3="2.08612"
                           yFract="0.24717062"
                           z3="4.27838"
                           zFract="0.19254635"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15775"
                           xFract="0.25565758"
                           y3="6.33707"
                           yFract="0.75083768"
                           z3="6.40216"
                           zFract="0.28812601"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03835"
                           xFract="0.00454384"
                           y3="6.33788"
                           yFract="0.75093365"
                           z3="8.51867"
                           zFract="0.38337849"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30307"
                           xFract="0.74680924"
                           y3="6.33427"
                           yFract="0.75050592"
                           z3="6.4096"
                           zFract="0.28846085"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19097"
                           xFract="0.49656043"
                           y3="6.4527"
                           yFract="0.76453791"
                           z3="8.70219"
                           zFract="0.39163771"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02759"
                           xFract="0.00326896"
                           y3="4.21535"
                           yFract="0.49944905"
                           z3="6.42994"
                           zFract="0.28937624"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22877"
                           xFract="0.5010391"
                           y3="4.24995"
                           yFract="0.50354858"
                           z3="6.37908"
                           zFract="0.28708731"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31542"
                           xFract="0.74827251"
                           y3="8.40481"
                           yFract="0.99583057"
                           z3="4.22587"
                           zFract="0.19018317"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20885"
                           xFract="0.49867891"
                           y3="8.41111"
                           yFract="0.99657701"
                           z3="6.45225"
                           zFract="0.29038029"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18483"
                           xFract="0.49583294"
                           y3="2.0694"
                           yFract="0.24518957"
                           z3="8.55415"
                           zFract="0.38497525"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33767"
                           xFract="0.75090877"
                           y3="2.1058"
                           yFract="0.24950237"
                           z3="6.38105"
                           zFract="0.28717597"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24276"
                           xFract="0.50269668"
                           y3="6.33369"
                           yFract="0.7504372"
                           z3="4.22985"
                           zFract="0.19036229"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.39513"
                           xFract="0.75771682"
                           y3="4.23644"
                           yFract="0.50194787"
                           z3="8.52225"
                           zFract="0.3835396"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10674"
                           xFract="0.24961374"
                           y3="4.18908"
                           yFract="0.49633649"
                           z3="4.22281"
                           zFract="0.19004545"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01562"
                           xFract="0.00185071"
                           y3="0.01454"
                           yFract="0.00172275"
                           z3="6.40527"
                           zFract="0.28826598"/>
                     <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="0.03103"
                           xFract="0.00367654"
                           y3="2.16568"
                           yFract="0.25659716"
                           z3="6.45257"
                           zFract="0.29039469"/>
                     <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="2.15956"
                           xFract="0.25587204"
                           y3="-0.00493"
                           yFract="-0.00058412"
                           z3="6.48259"
                           zFract="0.29174572"/>
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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="0.17307"
                           xFract="0.02050592"
                           y3="0.00702"
                           yFract="0.00083175"
                           z3="4.2492"
                           zFract="0.19123312"/>
                     <atom elementType="O"
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                           x3="0.00039"
                           xFract="0.00004621"
                           y3="0.00361"
                           yFract="0.00042773"
                           z3="8.56139"
                           zFract="0.38530108"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24835664"
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                           yFract="0.23583057"
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                           yFract="0.25350355"
                           z3="8.5293"
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                           xFract="0.5000"
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                           xFract="0.49813744"
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                           yFract="0.26001185"
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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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.75">
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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="0.49425829"
                           y3="4.17167"
                           yFract="0.4942737"
                           z3="10.13603"
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                           y3="0.01449"
                           yFract="0.00171682"
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                           x3="2.10516"
                           xFract="0.24942654"
                           y3="2.09419"
                           yFract="0.24812678"
                           z3="6.42877"
                           zFract="0.28932358"/>
                     <atom elementType="Ni"
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                           xFract="0.25284953"
                           y3="0.01399"
                           yFract="0.00165758"
                           z3="8.54164"
                           zFract="0.38441224"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00132938"
                           y3="2.12743"
                           yFract="0.25206517"
                           z3="8.53568"
                           zFract="0.38414401"/>
                     <atom elementType="Ni"
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                           x3="8.43712"
                           xFract="0.99965877"
                           y3="6.31976"
                           yFract="0.74878673"
                           z3="4.26202"
                           zFract="0.19181008"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01322"
                           xFract="0.23853318"
                           y3="4.23631"
                           yFract="0.50193246"
                           z3="8.51898"
                           zFract="0.38339244"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43501"
                           xFract="0.99940877"
                           y3="2.1070"
                           yFract="0.24964455"
                           z3="4.20271"
                           zFract="0.18914086"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35085"
                           xFract="0.75247038"
                           y3="4.22794"
                           yFract="0.50094076"
                           z3="4.22064"
                           zFract="0.18994779"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31253"
                           xFract="0.74793009"
                           y3="0.02765"
                           yFract="0.00327607"
                           z3="8.52648"
                           zFract="0.38372997"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19734"
                           xFract="0.49731517"
                           y3="2.08607"
                           yFract="0.24716469"
                           z3="4.27841"
                           zFract="0.1925477"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15778"
                           xFract="0.25566114"
                           y3="6.33702"
                           yFract="0.75083175"
                           z3="6.40232"
                           zFract="0.28813321"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03838"
                           xFract="0.00454739"
                           y3="6.33783"
                           yFract="0.75092773"
                           z3="8.51885"
                           zFract="0.38338659"/>
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                           x3="6.30304"
                           xFract="0.74680569"
                           y3="6.33432"
                           yFract="0.75051185"
                           z3="6.40974"
                           zFract="0.28846715"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.1910"
                           xFract="0.49656398"
                           y3="6.4527"
                           yFract="0.76453791"
                           z3="8.70236"
                           zFract="0.39164536"/>
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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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.02759"
                           xFract="0.00326896"
                           y3="4.21536"
                           yFract="0.49945024"
                           z3="6.43001"
                           zFract="0.28937939"/>
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                           id="a29"
                           x3="4.22864"
                           xFract="0.5010237"
                           y3="4.24989"
                           yFract="0.50354147"
                           z3="6.37908"
                           zFract="0.28708731"/>
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                           x3="6.31538"
                           xFract="0.74826777"
                           y3="8.40477"
                           yFract="0.99582583"
                           z3="4.22598"
                           zFract="0.19018812"/>
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                           xFract="0.49868009"
                           y3="8.41109"
                           yFract="0.99657464"
                           z3="6.45233"
                           zFract="0.29038389"/>
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                           xFract="0.49583649"
                           y3="2.06935"
                           yFract="0.24518365"
                           z3="8.55431"
                           zFract="0.38498245"/>
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                           xFract="0.7509064"
                           y3="2.10581"
                           yFract="0.24950355"
                           z3="6.38119"
                           zFract="0.28718227"/>
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                           xFract="0.50270379"
                           y3="6.33374"
                           yFract="0.75044313"
                           z3="4.22994"
                           zFract="0.19036634"/>
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                           xFract="0.75770853"
                           y3="4.23643"
                           yFract="0.50194668"
                           z3="8.52241"
                           zFract="0.3835468"/>
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                           xFract="0.24961611"
                           y3="4.18905"
                           yFract="0.49633294"
                           z3="4.22286"
                           zFract="0.1900477"/>
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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="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
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                           yFract="0.7500"
                           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="0.00184242"
                           y3="0.01452"
                           yFract="0.00172038"
                           z3="6.40536"
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                     <bond atomRefs2="a19 a80" order="S"/>
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                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a46" order="S"/>
                     <bond atomRefs2="a23 a66" 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 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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.77">
                  <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="4.1720"
                           xFract="0.4943128"
                           y3="4.17093"
                           yFract="0.49418602"
                           z3="10.13723"
                           zFract="0.45622097"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12326"
                           xFract="0.25157109"
                           y3="0.01486"
                           yFract="0.00176066"
                           z3="4.22093"
                           zFract="0.18996085"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10525"
                           xFract="0.2494372"
                           y3="2.09429"
                           yFract="0.24813863"
                           z3="6.42895"
                           zFract="0.28933168"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1341"
                           xFract="0.25285545"
                           y3="0.01406"
                           yFract="0.00166588"
                           z3="8.54217"
                           zFract="0.38443609"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01118"
                           xFract="0.00132464"
                           y3="2.1276"
                           yFract="0.25208531"
                           z3="8.53581"
                           zFract="0.38414986"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43691"
                           xFract="0.99963389"
                           y3="6.3197"
                           yFract="0.74877962"
                           z3="4.2622"
                           zFract="0.19181818"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.01336"
                           xFract="0.23854976"
                           y3="4.2363"
                           yFract="0.50193128"
                           z3="8.51914"
                           zFract="0.38339964"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="8.43504"
                           xFract="0.99941232"
                           y3="2.10712"
                           yFract="0.24965877"
                           z3="4.20286"
                           zFract="0.18914761"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35094"
                           xFract="0.75248104"
                           y3="4.2280"
                           yFract="0.50094787"
                           z3="4.22059"
                           zFract="0.18994554"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31241"
                           xFract="0.74791588"
                           y3="0.02769"
                           yFract="0.00328081"
                           z3="8.52709"
                           zFract="0.38375743"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19732"
                           xFract="0.4973128"
                           y3="2.08601"
                           yFract="0.24715758"
                           z3="4.27851"
                           zFract="0.19255221"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15783"
                           xFract="0.25566706"
                           y3="6.33693"
                           yFract="0.75082109"
                           z3="6.40269"
                           zFract="0.28814986"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.03844"
                           xFract="0.0045545"
                           y3="6.33772"
                           yFract="0.75091469"
                           z3="8.51929"
                           zFract="0.38340639"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30298"
                           xFract="0.74679858"
                           y3="6.33443"
                           yFract="0.75052488"
                           z3="6.4101"
                           zFract="0.28848335"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19105"
                           xFract="0.49656991"
                           y3="6.45272"
                           yFract="0.76454028"
                           z3="8.70278"
                           zFract="0.39166427"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02758"
                           xFract="0.00326777"
                           y3="4.21538"
                           yFract="0.49945261"
                           z3="6.43019"
                           zFract="0.28938749"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22843"
                           xFract="0.50099882"
                           y3="4.24976"
                           yFract="0.50352607"
                           z3="6.3791"
                           zFract="0.28708821"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31533"
                           xFract="0.74826185"
                           y3="8.40469"
                           yFract="0.99581635"
                           z3="4.22627"
                           zFract="0.19020117"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20889"
                           xFract="0.49868365"
                           y3="8.41103"
                           yFract="0.99656754"
                           z3="6.45259"
                           zFract="0.29039559"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18492"
                           xFract="0.4958436"
                           y3="2.06924"
                           yFract="0.24517062"
                           z3="8.55471"
                           zFract="0.38500045"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33764"
                           xFract="0.75090521"
                           y3="2.10585"
                           yFract="0.24950829"
                           z3="6.38154"
                           zFract="0.28719802"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24294"
                           xFract="0.50271801"
                           y3="6.3338"
                           yFract="0.75045024"
                           z3="4.23016"
                           zFract="0.19037624"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3949"
                           xFract="0.75768957"
                           y3="4.23642"
                           yFract="0.5019455"
                           z3="8.52278"
                           zFract="0.38356346"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1068"
                           xFract="0.24962085"
                           y3="4.1890"
                           yFract="0.49632701"
                           z3="4.22299"
                           zFract="0.19005356"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01543"
                           xFract="0.0018282"
                           y3="0.01447"
                           yFract="0.00171445"
                           z3="6.40555"
                           zFract="0.28827858"/>
                     <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="0.03095"
                           xFract="0.00366706"
                           y3="2.16558"
                           yFract="0.25658531"
                           z3="6.4526"
                           zFract="0.29039604"/>
                     <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="2.15983"
                           xFract="0.25590403"
                           y3="-0.00482"
                           yFract="-0.00057109"
                           z3="6.48301"
                           zFract="0.29176463"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.17236"
                           xFract="0.0204218"
                           y3="0.00689"
                           yFract="0.00081635"
                           z3="4.24957"
                           zFract="0.19124977"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00061"
                           xFract="0.00007227"
                           y3="0.00386"
                           yFract="0.00045735"
                           z3="8.56195"
                           zFract="0.38532628"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24831991"
                           y3="1.9901"
                           yFract="0.23579384"
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                           zFract="0.19662196"/>
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                           xFract="0.24553318"
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                           yFract="0.25348104"
                           z3="8.52946"
                           zFract="0.38386409"/>
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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="0.49812678"
                           y3="2.19448"
                           yFract="0.26000948"
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                           zFract="0.28886814"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74562678"
                           y3="8.42219"
                           yFract="0.99788981"
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                           zFract="0.28963321"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.48122986"
                           y3="0.02681"
                           yFract="0.00317654"
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                           xFract="0.50026777"
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                           yFract="0.0072737"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.31688"
                           xFract="0.7484455"
                           y3="2.11324"
                           yFract="0.25038389"
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                     <atom elementType="O"
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                           xFract="0.7528128"
                           y3="2.14472"
                           yFract="0.25411374"
                           z3="8.55791"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="0.02202"
                           xFract="0.002609"
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                           yFract="0.74496801"
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                           zFract="0.28884833"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.2312"
                           xFract="0.26436019"
                           y3="4.22697"
                           yFract="0.50082583"
                           z3="6.45385"
                           zFract="0.2904523"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.02764"
                           xFract="0.00327488"
                           y3="4.2106"
                           yFract="0.49888626"
                           z3="4.15212"
                           zFract="0.18686409"/>
                     <atom elementType="O"
                           id="a68"
                           x3="0.0393"
                           xFract="0.0046564"
                           y3="4.22362"
                           yFract="0.50042891"
                           z3="8.74884"
                           zFract="0.39373717"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.07185"
                           xFract="0.24547986"
                           y3="6.43183"
                           yFract="0.76206517"
                           z3="4.25285"
                           zFract="0.19139739"/>
                     <atom elementType="O"
                           id="a71"
                           x3="2.14687"
                           xFract="0.25436848"
                           y3="6.30265"
                           yFract="0.74675948"
                           z3="8.53524"
                           zFract="0.38412421"/>
                     <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="4.22317"
                           xFract="0.50037559"
                           y3="6.27789"
                           yFract="0.74382583"
                           z3="6.30976"
                           zFract="0.2839676"/>
                     <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="6.24643"
                           xFract="0.74009834"
                           y3="4.2477"
                           yFract="0.50328199"
                           z3="6.36985"
                           zFract="0.28667192"/>
                     <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="4.20869"
                           xFract="0.49865995"
                           y3="4.16604"
                           yFract="0.49360664"
                           z3="4.1514"
                           zFract="0.18683168"/>
                     <atom elementType="O"
                           id="a78"
                           x3="4.21597"
                           xFract="0.49952251"
                           y3="4.13834"
                           yFract="0.49032464"
                           z3="9.16001"
                           zFract="0.41224167"/>
                     <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="6.38749"
                           xFract="0.75681161"
                           y3="6.31178"
                           yFract="0.74784123"
                           z3="4.30823"
                           zFract="0.19388974"/>
                     <atom elementType="O"
                           id="a81"
                           x3="6.32358"
                           xFract="0.74923934"
                           y3="6.33163"
                           yFract="0.75019313"
                           z3="8.54629"
                           zFract="0.38462151"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a78" order="S"/>
                     <bond atomRefs2="a2 a47" order="S"/>
                     <bond atomRefs2="a2 a57" order="S"/>
                     <bond atomRefs2="a2 a44" order="S"/>
                     <bond atomRefs2="a2 a50" order="S"/>
                     <bond atomRefs2="a3 a51" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a45" order="S"/>
                     <bond atomRefs2="a3 a43" order="S"/>
                     <bond atomRefs2="a3 a65" order="S"/>
                     <bond atomRefs2="a3 a53" order="S"/>
                     <bond atomRefs2="a4 a51" order="S"/>
                     <bond atomRefs2="a4 a45" order="S"/>
                     <bond atomRefs2="a4 a48" order="S"/>
                     <bond atomRefs2="a4 a58" order="S"/>
                     <bond atomRefs2="a5 a59" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a76" order="S"/>
                     <bond atomRefs2="a5 a56" order="S"/>
                     <bond atomRefs2="a5 a49" order="S"/>
                     <bond atomRefs2="a6 a54" order="S"/>
                     <bond atomRefs2="a6 a56" order="S"/>
                     <bond atomRefs2="a6 a52" order="S"/>
                     <bond atomRefs2="a6 a57" order="S"/>
                     <bond atomRefs2="a6 a44" order="S"/>
                     <bond atomRefs2="a7 a51" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a68" order="S"/>
                     <bond atomRefs2="a8 a80" order="S"/>
                     <bond atomRefs2="a9 a71" order="S"/>
                     <bond atomRefs2="a9 a65" order="S"/>
                     <bond atomRefs2="a9 a68" order="S"/>
                     <bond atomRefs2="a9 a51" order="S"/>
                     <bond atomRefs2="a10 a67" order="S"/>
                     <bond atomRefs2="a10 a66" order="S"/>
                     <bond atomRefs2="a10 a62" order="S"/>
                     <bond atomRefs2="a10 a64" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a60" order="S"/>
                     <bond atomRefs2="a12 a80" order="S"/>
                     <bond atomRefs2="a12 a74" order="S"/>
                     <bond atomRefs2="a12 a75" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a77" order="S"/>
                     <bond atomRefs2="a12 a60" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a61" order="S"/>
                     <bond atomRefs2="a13 a58" order="S"/>
                     <bond atomRefs2="a14 a59" order="S"/>
                     <bond atomRefs2="a14 a54" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a52" order="S"/>
                     <bond atomRefs2="a14 a60" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a74" order="S"/>
                     <bond atomRefs2="a15 a77" order="S"/>
                     <bond atomRefs2="a15 a53" order="S"/>
                     <bond atomRefs2="a15 a60" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a57" order="S"/>
                     <bond atomRefs2="a16 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a17 a70" order="S"/>
                     <bond atomRefs2="a17 a71" order="S"/>
                     <bond atomRefs2="a17 a65" order="S"/>
                     <bond atomRefs2="a17 a63" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a73" order="S"/>
                     <bond atomRefs2="a18 a63" order="S"/>
                     <bond atomRefs2="a18 a68" order="S"/>
                     <bond atomRefs2="a18 a71" order="S"/>
                     <bond atomRefs2="a19 a80" order="S"/>
                     <bond atomRefs2="a19 a75" order="S"/>
                     <bond atomRefs2="a19 a55" order="S"/>
                     <bond atomRefs2="a19 a81" order="S"/>
                     <bond atomRefs2="a19 a73" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a21 a69" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a22 a81" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a46" order="S"/>
                     <bond atomRefs2="a23 a66" 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 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" 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 0.005 -0.001 0.010 0.004 -0.001 0.007 0.005 0.009 -0.001 0.005 -0.001 0.002 -0.001 0.002 0.003 0.001 0.003 0.000 -0.000 -0.001 0.000 0.005 0.002 -0.004 -0.003 -0.004 -0.002 -0.001 -0.001 -0.002 0.005 0.004 0.003 0.004 0.002 -0.003 0.005 -0.000 0.006 -0.004 0.011 0.015 0.013 0.015 -0.002 0.010 0.007 -0.001 0.011 0.016 0.012 0.005 0.009 0.002 0.006 0.004 0.002 0.002 0.005 0.004 0.011 0.005 0.007 0.009 0.002 0.013 0.010 -0.002 0.007 0.006 0.006 0.000 0.007 0.000 0.003 0.001 0.003 0.002 0.009 -0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.003 -0.002 0.018 0.005 -0.002 0.010 0.005 0.019 -0.002 0.011 0.000 0.003 0.002 0.004 0.005 0.002 0.002 0.001 0.001 0.002 -0.001 0.009 0.002 -0.003 -0.002 -0.004 -0.001 0.001 -0.001 -0.000 0.002 0.005 0.005 0.005 0.004 0.002 0.004 0.001 0.010 -0.001 0.220 0.185 0.195 0.205 -0.030 0.097 0.093 -0.003 0.153 0.193 0.214 0.048 0.141 0.034 0.071 0.051 0.011 0.009 0.085 0.039 0.161 0.065 0.116 0.138 0.013 0.143 0.141 -0.029 0.073 0.044 0.108 -0.003 0.116 -0.002 0.020 0.028 0.011 0.088 0.120 -0.023</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 0.807 1.509 1.467 1.229 1.494 1.424 1.525 1.425 1.449 1.515 0.000 0.001 0.001 0.002 0.002 0.001 0.000 0.000 0.000 0.001 -0.376 -0.318 -0.257 0.190 0.547 0.580 0.062 -0.066 0.224 0.073 -0.003 0.007 0.008 0.004 0.006 -0.001 0.001 -0.003 0.017 0.003 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">0.001 0.815 1.506 1.495 1.239 1.491 1.441 1.535 1.453 1.446 1.531 -0.000 0.006 0.003 0.008 0.010 0.004 0.005 0.001 0.001 0.002 -0.377 -0.304 -0.252 0.182 0.541 0.572 0.058 -0.066 0.221 0.070 0.004 0.015 0.015 0.012 0.012 -0.001 0.010 -0.002 0.034 -0.002 0.231 0.199 0.207 0.220 -0.032 0.107 0.100 -0.003 0.164 0.209 0.226 0.052 0.150 0.035 0.078 0.055 0.012 0.011 0.090 0.044 0.172 0.070 0.123 0.147 0.016 0.156 0.151 -0.030 0.079 0.050 0.114 -0.003 0.122 -0.002 0.023 0.029 0.014 0.090 0.129 -0.024</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.308</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.461</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">14.549</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">18.318</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.14457079</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.13865459</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.14161269</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5049</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6169615E-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="4.1720"
                        xFract="0.4943128"
                        y3="4.17093"
                        yFract="0.49418602"
                        z3="10.13723"
                        zFract="0.45622097"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.12326"
                        xFract="0.25157109"
                        y3="0.01486"
                        yFract="0.00176066"
                        z3="4.22093"
                        zFract="0.18996085"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.10525"
                        xFract="0.2494372"
                        y3="2.09429"
                        yFract="0.24813863"
                        z3="6.42895"
                        zFract="0.28933168"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.1341"
                        xFract="0.25285545"
                        y3="0.01406"
                        yFract="0.00166588"
                        z3="8.54217"
                        zFract="0.38443609"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.01118"
                        xFract="0.00132464"
                        y3="2.1276"
                        yFract="0.25208531"
                        z3="8.53581"
                        zFract="0.38414986"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="8.43691"
                        xFract="0.99963389"
                        y3="6.3197"
                        yFract="0.74877962"
                        z3="4.2622"
                        zFract="0.19181818"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.01336"
                        xFract="0.23854976"
                        y3="4.2363"
                        yFract="0.50193128"
                        z3="8.51914"
                        zFract="0.38339964"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="8.43504"
                        xFract="0.99941232"
                        y3="2.10712"
                        yFract="0.24965877"
                        z3="4.20286"
                        zFract="0.18914761"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.35094"
                        xFract="0.75248104"
                        y3="4.2280"
                        yFract="0.50094787"
                        z3="4.22059"
                        zFract="0.18994554"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.31241"
                        xFract="0.74791588"
                        y3="0.02769"
                        yFract="0.00328081"
                        z3="8.52709"
                        zFract="0.38375743"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="4.19732"
                        xFract="0.4973128"
                        y3="2.08601"
                        yFract="0.24715758"
                        z3="4.27851"
                        zFract="0.19255221"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
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                  <bond atomRefs2="a34 a72" order="S"/>
                  <bond atomRefs2="a34 a73" order="S"/>
                  <bond atomRefs2="a34 a77" order="S"/>
                  <bond atomRefs2="a34 a70" order="S"/>
                  <bond atomRefs2="a35 a75" order="S"/>
                  <bond atomRefs2="a35 a81" order="S"/>
                  <bond atomRefs2="a35 a61" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a36 a70" order="S"/>
                  <bond atomRefs2="a36 a67" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a77" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a38 a79" order="S"/>
                  <bond atomRefs2="a38 a72" order="S"/>
                  <bond atomRefs2="a38 a76" order="S"/>
                  <bond atomRefs2="a38 a69" order="S"/>
                  <bond atomRefs2="a39 a62" order="S"/>
                  <bond atomRefs2="a39 a66" order="S"/>
                  <bond atomRefs2="a39 a69" order="S"/>
                  <bond atomRefs2="a40 a72" order="S"/>
                  <bond atomRefs2="a40 a74" order="S"/>
                  <bond atomRefs2="a40 a77" order="S"/>
                  <bond atomRefs2="a40 a52" order="S"/>
                  <bond atomRefs2="a40 a76" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a45" 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>
