<?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>
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                        y3="2.07769134"
                        yFract="0.24617196"
                        z3="9.50495452"
                        zFract="0.42776573"/>
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                        xFract="0.74906934"
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                        yFract="0.50068921"
                        z3="4.24792117"
                        zFract="0.19117557"/>
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                        xFract="0.00278873"
                        y3="0.00697271"
                        yFract="0.00082615"
                        z3="6.36245102"
                        zFract="0.28633893"/>
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                        yFract="0.75032486"
                        z3="4.22466527"
                        zFract="0.19012895"/>
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                        xFract="0.74980906"
                        y3="8.42262153"
                        yFract="0.99794094"
                        z3="8.41618719"
                        zFract="0.3787663"/>
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                        xFract="0.2500"
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                        yFract="0.7500"
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                        zFract="0.0000"/>
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                        yFract="0.99979132"
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                        y3="8.43890964"
                        yFract="0.99987081"
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                        zFract="0.19085133"/>
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                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.09495"/>
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                        yFract="0.5000"
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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="4.18479959"
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                  <bond atomRefs2="a40 a72" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            <parameterList>
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <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>
                  </crystal>
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                           xFract="0.74279147"
                           y3="2.07769"
                           yFract="0.2461718"
                           z3="9.50495"
                           zFract="0.42776553"/>
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                           x3="6.32215"
                           xFract="0.74906991"
                           y3="4.22582"
                           yFract="0.50068957"
                           z3="4.24792"
                           zFract="0.19117552"/>
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                           id="a3"
                           x3="0.02354"
                           xFract="0.0027891"
                           y3="0.00697"
                           yFract="0.00082583"
                           z3="6.36245"
                           zFract="0.28633888"/>
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                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a5"
                           x3="4.21392"
                           xFract="0.49927962"
                           y3="2.11808"
                           yFract="0.25095735"
                           z3="4.21651"
                           zFract="0.18976193"/>
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                           id="a6"
                           x3="4.24962"
                           xFract="0.50350948"
                           y3="6.33376"
                           yFract="0.7504455"
                           z3="8.45263"
                           zFract="0.38040639"/>
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                           id="a7"
                           x3="2.13065"
                           xFract="0.25244668"
                           y3="2.1082"
                           yFract="0.24978673"
                           z3="6.35822"
                           zFract="0.28614851"/>
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                           id="a8"
                           x3="8.4333"
                           xFract="0.99920616"
                           y3="6.33274"
                           yFract="0.75032464"
                           z3="4.22467"
                           zFract="0.19012916"/>
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                           id="a9"
                           x3="6.32839"
                           xFract="0.74980924"
                           y3="8.42262"
                           yFract="0.99794076"
                           z3="8.41619"
                           zFract="0.37876643"/>
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                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a12"
                           x3="4.22799"
                           xFract="0.50094668"
                           y3="4.1848"
                           yFract="0.49582938"
                           z3="6.36788"
                           zFract="0.28658326"/>
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                           id="a13"
                           x3="2.15844"
                           xFract="0.25573934"
                           y3="0.00003"
                           yFract="0.00000355"
                           z3="8.39288"
                           zFract="0.37771737"/>
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                           id="a14"
                           x3="2.10911"
                           xFract="0.24989455"
                           y3="8.43824"
                           yFract="0.99979147"
                           z3="4.25355"
                           zFract="0.19142889"/>
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                           id="a15"
                           x3="8.41481"
                           xFract="0.9970154"
                           y3="2.11376"
                           yFract="0.2504455"
                           z3="8.41695"
                           zFract="0.37880063"/>
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                           id="a16"
                           x3="2.09576"
                           xFract="0.2483128"
                           y3="4.22108"
                           yFract="0.50012796"
                           z3="4.20467"
                           zFract="0.18922907"/>
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                           id="a17"
                           x3="8.40908"
                           xFract="0.99633649"
                           y3="6.33342"
                           yFract="0.75040521"
                           z3="8.42905"
                           zFract="0.37934518"/>
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                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a21"
                           x3="6.34046"
                           xFract="0.75123934"
                           y3="8.43891"
                           yFract="0.99987085"
                           z3="4.24072"
                           zFract="0.19085149"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.41683"
                           xFract="0.99725474"
                           y3="4.23416"
                           yFract="0.50167773"
                           z3="6.34841"
                           zFract="0.28570702"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.24992"
                           xFract="0.50354502"
                           y3="0.02589"
                           yFract="0.00306754"
                           z3="6.36797"
                           zFract="0.28658731"/>
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                           id="a26"
                           x3="6.31038"
                           xFract="0.74767536"
                           y3="6.31418"
                           yFract="0.74812559"
                           z3="6.38718"
                           zFract="0.28745185"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23444"
                           xFract="0.5017109"
                           y3="2.1030"
                           yFract="0.24917062"
                           z3="8.6224"
                           zFract="0.3880468"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.27249"
                           xFract="0.74318602"
                           y3="2.10018"
                           yFract="0.24883649"
                           z3="6.38155"
                           zFract="0.28719847"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="2.11703"
                           xFract="0.25083294"
                           y3="4.21565"
                           yFract="0.4994846"
                           z3="8.47868"
                           zFract="0.38157876"/>
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                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a36"
                           x3="2.11346"
                           xFract="0.25040995"
                           y3="6.29896"
                           yFract="0.74632227"
                           z3="6.36775"
                           zFract="0.28657741"/>
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                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
                           x3="8.40957"
                           xFract="0.99639455"
                           y3="2.14174"
                           yFract="0.25376066"
                           z3="4.23917"
                           zFract="0.19078173"/>
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                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a40"
                           x3="4.23381"
                           xFract="0.50163626"
                           y3="6.31339"
                           yFract="0.74803199"
                           z3="4.21306"
                           zFract="0.18960666"/>
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                           xFract="0.74864336"
                           y3="4.21836"
                           yFract="0.49980569"
                           z3="8.5053"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.01192773"
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                           yFract="0.23771564"
                           z3="6.37314"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.23528199"
                           y3="0.05055"
                           yFract="0.00598934"
                           z3="6.34086"
                           zFract="0.28536724"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.2636"
                           xFract="0.7421327"
                           y3="2.07148"
                           yFract="0.24543602"
                           z3="9.50307"
                           zFract="0.42768092"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32293"
                           xFract="0.74916232"
                           y3="4.22262"
                           yFract="0.50031043"
                           z3="4.24521"
                           zFract="0.19105356"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02673"
                           xFract="0.00316706"
                           y3="0.00727"
                           yFract="0.00086137"
                           z3="6.35828"
                           zFract="0.28615122"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21487"
                           xFract="0.49939218"
                           y3="2.11722"
                           yFract="0.25085545"
                           z3="4.21532"
                           zFract="0.18970837"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.24695"
                           xFract="0.50319313"
                           y3="6.33358"
                           yFract="0.75042417"
                           z3="8.45104"
                           zFract="0.38033483"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13055"
                           xFract="0.25243483"
                           y3="2.10775"
                           yFract="0.24973341"
                           z3="6.35945"
                           zFract="0.28620387"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43322"
                           xFract="0.99919668"
                           y3="6.3331"
                           yFract="0.7503673"
                           z3="4.22345"
                           zFract="0.19007426"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31874"
                           xFract="0.74866588"
                           y3="8.36476"
                           yFract="0.99108531"
                           z3="8.40656"
                           zFract="0.37833303"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22615"
                           xFract="0.50072867"
                           y3="4.18506"
                           yFract="0.49586019"
                           z3="6.36712"
                           zFract="0.28654905"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.16655"
                           xFract="0.25670024"
                           y3="0.00288"
                           yFract="0.00034123"
                           z3="8.39063"
                           zFract="0.37761611"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10856"
                           xFract="0.24982938"
                           y3="8.43872"
                           yFract="0.99984834"
                           z3="4.25074"
                           zFract="0.19130243"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.03038"
                           xFract="0.00359953"
                           y3="2.11135"
                           yFract="0.25015995"
                           z3="8.39264"
                           zFract="0.37770657"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09552"
                           xFract="0.24828436"
                           y3="4.22116"
                           yFract="0.50013744"
                           z3="4.20044"
                           zFract="0.1890387"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.40861"
                           xFract="0.99628081"
                           y3="6.33621"
                           yFract="0.75073578"
                           z3="8.42606"
                           zFract="0.37921062"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.34037"
                           xFract="0.75122867"
                           y3="8.43815"
                           yFract="0.99978081"
                           z3="4.23974"
                           zFract="0.19080738"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.41935"
                           xFract="0.99755332"
                           y3="4.23443"
                           yFract="0.50170972"
                           z3="6.34323"
                           zFract="0.2854739"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24908"
                           xFract="0.5034455"
                           y3="0.02549"
                           yFract="0.00302014"
                           z3="6.36817"
                           zFract="0.28659631"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30944"
                           xFract="0.74756398"
                           y3="6.31694"
                           yFract="0.74845261"
                           z3="6.38858"
                           zFract="0.28751485"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18287"
                           xFract="0.49560071"
                           y3="2.10144"
                           yFract="0.24898578"
                           z3="8.61627"
                           zFract="0.38777093"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.2717"
                           xFract="0.74309242"
                           y3="2.09822"
                           yFract="0.24860427"
                           z3="6.33607"
                           zFract="0.28515167"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.12433"
                           xFract="0.25169787"
                           y3="4.21354"
                           yFract="0.4992346"
                           z3="8.47584"
                           zFract="0.38145095"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11368"
                           xFract="0.25043602"
                           y3="6.30008"
                           yFract="0.74645498"
                           z3="6.36463"
                           zFract="0.28643699"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="8.41091"
                           xFract="0.99655332"
                           y3="2.14082"
                           yFract="0.25365166"
                           z3="4.23779"
                           zFract="0.19071962"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23256"
                           xFract="0.50148815"
                           y3="6.31393"
                           yFract="0.74809597"
                           z3="4.21057"
                           zFract="0.1894946"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31153"
                           xFract="0.74781161"
                           y3="4.2801"
                           yFract="0.50712085"
                           z3="8.48526"
                           zFract="0.38187489"/>
                     <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="0.08999"
                           xFract="0.01066232"
                           y3="2.00711"
                           yFract="0.23780924"
                           z3="6.38384"
                           zFract="0.28730153"/>
                     <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="1.98489"
                           xFract="0.23517654"
                           y3="0.04824"
                           yFract="0.00571564"
                           z3="6.34375"
                           zFract="0.2854973"/>
                     <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="0.00281"
                           xFract="0.00033294"
                           y3="8.4246"
                           yFract="0.99817536"
                           z3="4.30888"
                           zFract="0.19391899"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01598"
                           xFract="0.00189336"
                           y3="0.01626"
                           yFract="0.00192654"
                           z3="8.48047"
                           zFract="0.38165932"/>
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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="2.09965"
                           xFract="0.2487737"
                           y3="2.10713"
                           yFract="0.24965995"
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                           zFract="0.19095905"/>
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                           xFract="0.25404147"
                           y3="2.10006"
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                           z3="8.51968"
                           zFract="0.38342394"/>
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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="0.48697275"
                           y3="2.11244"
                           yFract="0.2502891"
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                           zFract="0.28069307"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.00169787"
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                           xFract="0.5000"
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                           xFract="0.74773578"
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                           xFract="0.2500"
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                           xFract="0.24965995"
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                           yFract="0.49312322"
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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.5">
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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="0.74151422"
                           y3="2.06679"
                           yFract="0.24488033"
                           z3="9.5567"
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                           xFract="0.74924408"
                           y3="4.2211"
                           yFract="0.50013033"
                           z3="4.24354"
                           zFract="0.1909784"/>
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                           x3="0.02779"
                           xFract="0.00329265"
                           y3="0.00773"
                           yFract="0.00091588"
                           z3="6.35725"
                           zFract="0.28610486"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2156"
                           xFract="0.49947867"
                           y3="2.1167"
                           yFract="0.25079384"
                           z3="4.21459"
                           zFract="0.18967552"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.24419"
                           xFract="0.50286611"
                           y3="6.33335"
                           yFract="0.75039692"
                           z3="8.45015"
                           zFract="0.38029478"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13054"
                           xFract="0.25243365"
                           y3="2.10764"
                           yFract="0.24972038"
                           z3="6.35914"
                           zFract="0.28618992"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43294"
                           xFract="0.99916351"
                           y3="6.33325"
                           yFract="0.75038507"
                           z3="4.22288"
                           zFract="0.1900486"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31485"
                           xFract="0.74820498"
                           y3="8.3311"
                           yFract="0.98709716"
                           z3="8.39976"
                           zFract="0.378027"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22511"
                           xFract="0.50060545"
                           y3="4.18506"
                           yFract="0.49586019"
                           z3="6.36568"
                           zFract="0.28648425"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.16979"
                           xFract="0.25708412"
                           y3="0.00294"
                           yFract="0.00034834"
                           z3="8.38966"
                           zFract="0.37757246"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10812"
                           xFract="0.24977725"
                           y3="8.43925"
                           yFract="0.99991114"
                           z3="4.24924"
                           zFract="0.19123492"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.06401"
                           xFract="0.00758412"
                           y3="2.11075"
                           yFract="0.25008886"
                           z3="8.37908"
                           zFract="0.37709631"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09536"
                           xFract="0.2482654"
                           y3="4.22098"
                           yFract="0.50011611"
                           z3="4.19804"
                           zFract="0.18893069"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.41032"
                           xFract="0.99648341"
                           y3="6.33756"
                           yFract="0.75089573"
                           z3="8.42488"
                           zFract="0.37915752"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.34035"
                           xFract="0.7512263"
                           y3="8.43745"
                           yFract="0.99969787"
                           z3="4.23843"
                           zFract="0.19074842"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="8.42087"
                           xFract="0.99773341"
                           y3="4.23472"
                           yFract="0.50174408"
                           z3="6.34067"
                           zFract="0.28535869"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.24848"
                           xFract="0.50337441"
                           y3="0.02535"
                           yFract="0.00300355"
                           z3="6.3679"
                           zFract="0.28658416"/>
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                           id="a26"
                           x3="6.30927"
                           xFract="0.74754384"
                           y3="6.31873"
                           yFract="0.74866469"
                           z3="6.38817"
                           zFract="0.2874964"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.15066"
                           xFract="0.49178436"
                           y3="2.10045"
                           yFract="0.24886848"
                           z3="8.60982"
                           zFract="0.38748065"/>
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                           id="a30"
                           x3="6.27146"
                           xFract="0.74306398"
                           y3="2.09713"
                           yFract="0.24847512"
                           z3="6.30883"
                           zFract="0.28392574"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.12759"
                           xFract="0.25208412"
                           y3="4.21392"
                           yFract="0.49927962"
                           z3="8.47443"
                           zFract="0.38138749"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.25041469"
                           y3="6.30081"
                           yFract="0.74654147"
                           z3="6.36311"
                           zFract="0.28636859"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.99673815"
                           y3="2.14021"
                           yFract="0.25357938"
                           z3="4.23661"
                           zFract="0.19066652"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.2320"
                           xFract="0.5014218"
                           y3="6.31421"
                           yFract="0.74812915"
                           z3="4.20913"
                           zFract="0.18942979"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.30932"
                           xFract="0.74754976"
                           y3="4.3172"
                           yFract="0.51151659"
                           z3="8.47219"
                           zFract="0.38128668"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a20 a69" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
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                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
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                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.25523"
                           xFract="0.741141"
                           y3="2.06222"
                           yFract="0.24433886"
                           z3="9.59637"
                           zFract="0.43187984"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32448"
                           xFract="0.74934597"
                           y3="4.22065"
                           yFract="0.50007701"
                           z3="4.24235"
                           zFract="0.19092484"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02684"
                           xFract="0.00318009"
                           y3="0.0087"
                           yFract="0.00103081"
                           z3="6.3588"
                           zFract="0.28617462"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21592"
                           xFract="0.49951659"
                           y3="2.11627"
                           yFract="0.25074289"
                           z3="4.21402"
                           zFract="0.18964986"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23955"
                           xFract="0.50231635"
                           y3="6.33259"
                           yFract="0.75030687"
                           z3="8.44965"
                           zFract="0.38027228"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13076"
                           xFract="0.25245972"
                           y3="2.10778"
                           yFract="0.24973697"
                           z3="6.35716"
                           zFract="0.28610081"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43236"
                           xFract="0.99909479"
                           y3="6.3333"
                           yFract="0.750391"
                           z3="4.22259"
                           zFract="0.19003555"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31458"
                           xFract="0.74817299"
                           y3="8.30822"
                           yFract="0.98438626"
                           z3="8.3929"
                           zFract="0.37771827"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22461"
                           xFract="0.50054621"
                           y3="4.18464"
                           yFract="0.49581043"
                           z3="6.36405"
                           zFract="0.28641089"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.17072"
                           xFract="0.25719431"
                           y3="0.00024"
                           yFract="0.00002844"
                           z3="8.38971"
                           zFract="0.37757471"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1076"
                           xFract="0.24971564"
                           y3="8.43993"
                           yFract="0.99999171"
                           z3="4.24805"
                           zFract="0.19118137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.08917"
                           xFract="0.01056517"
                           y3="2.11182"
                           yFract="0.25021564"
                           z3="8.37119"
                           zFract="0.37674122"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09531"
                           xFract="0.24825948"
                           y3="4.2206"
                           yFract="0.50007109"
                           z3="4.1962"
                           zFract="0.18884788"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.41527"
                           xFract="0.99706991"
                           y3="6.33809"
                           yFract="0.75095853"
                           z3="8.42524"
                           zFract="0.37917372"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.34037"
                           xFract="0.75122867"
                           y3="8.43606"
                           yFract="0.99953318"
                           z3="4.23639"
                           zFract="0.19065662"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42195"
                           xFract="0.99786137"
                           y3="4.2350"
                           yFract="0.50177725"
                           z3="6.33972"
                           zFract="0.28531593"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24784"
                           xFract="0.50329858"
                           y3="0.02543"
                           yFract="0.00301303"
                           z3="6.36758"
                           zFract="0.28656976"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30955"
                           xFract="0.74757701"
                           y3="6.32032"
                           yFract="0.74885308"
                           z3="6.38548"
                           zFract="0.28737534"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.12425"
                           xFract="0.48865521"
                           y3="2.09985"
                           yFract="0.24879739"
                           z3="8.60174"
                           zFract="0.38711701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.27184"
                           xFract="0.743109"
                           y3="2.09648"
                           yFract="0.2483981"
                           z3="6.28651"
                           zFract="0.28292124"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.12881"
                           xFract="0.25222867"
                           y3="4.21716"
                           yFract="0.49966351"
                           z3="8.47388"
                           zFract="0.38136274"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1129"
                           xFract="0.2503436"
                           y3="6.30153"
                           yFract="0.74662678"
                           z3="6.36232"
                           zFract="0.28633303"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="8.41508"
                           xFract="0.99704739"
                           y3="2.13948"
                           yFract="0.25349289"
                           z3="4.2354"
                           zFract="0.19061206"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23177"
                           xFract="0.50139455"
                           y3="6.31435"
                           yFract="0.74814573"
                           z3="4.20785"
                           zFract="0.18937219"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3105"
                           xFract="0.74768957"
                           y3="4.34575"
                           yFract="0.51489929"
                           z3="8.46048"
                           zFract="0.38075968"/>
                     <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="0.07397"
                           xFract="0.00876422"
                           y3="2.00808"
                           yFract="0.23792417"
                           z3="6.38502"
                           zFract="0.28735464"/>
                     <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="1.98525"
                           xFract="0.23521919"
                           y3="0.04641"
                           yFract="0.00549882"
                           z3="6.3465"
                           zFract="0.28562106"/>
                     <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="0.00181"
                           xFract="0.00021445"
                           y3="8.42522"
                           yFract="0.99824882"
                           z3="4.30565"
                           zFract="0.19377363"/>
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                           xFract="0.00087085"
                           y3="0.02124"
                           yFract="0.00251659"
                           z3="8.48995"
                           zFract="0.38208596"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24875592"
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                           yFract="0.24967299"
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                           yFract="0.24915047"
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                           yFract="0.2500"
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                           yFract="0.25056161"
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                           y3="0.0000"
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                           xFract="0.0000"
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                           xFract="0.00417417"
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                           xFract="0.2500"
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                           xFract="0.24978673"
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                           yFract="0.49322512"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.8">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.74098934"
                           y3="2.05687"
                           yFract="0.24370498"
                           z3="9.62738"
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                           y3="4.22138"
                           yFract="0.50016351"
                           z3="4.24148"
                           zFract="0.19088569"/>
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                           xFract="0.00275829"
                           y3="0.01051"
                           yFract="0.00124526"
                           z3="6.36381"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49950592"
                           y3="2.11587"
                           yFract="0.2506955"
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                           y3="6.33102"
                           yFract="0.75012085"
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                           zFract="0.38026643"/>
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                           xFract="0.25252607"
                           y3="2.10825"
                           yFract="0.24979265"
                           z3="6.35278"
                           zFract="0.28590369"/>
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                           xFract="0.99897275"
                           y3="6.33324"
                           yFract="0.75038389"
                           z3="4.22258"
                           zFract="0.1900351"/>
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                           xFract="0.74865284"
                           y3="8.29363"
                           yFract="0.98265758"
                           z3="8.38456"
                           zFract="0.37734293"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22466"
                           xFract="0.50055213"
                           y3="4.18363"
                           yFract="0.49569076"
                           z3="6.36187"
                           zFract="0.28631278"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.16908"
                           xFract="0.2570"
                           y3="-0.00633"
                           yFract="-0.00075"
                           z3="8.39099"
                           zFract="0.37763231"/>
                     <atom elementType="Mg"
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                           x3="2.10689"
                           xFract="0.24963152"
                           y3="0.00093"
                           yFract="0.00011019"
                           z3="4.24701"
                           zFract="0.19113456"/>
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                           xFract="0.01295261"
                           y3="2.11514"
                           yFract="0.250609"
                           z3="8.3685"
                           zFract="0.37662016"/>
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                           x3="2.09538"
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                           y3="4.21991"
                           yFract="0.49998934"
                           z3="4.19463"
                           zFract="0.18877723"/>
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                           xFract="0.99824052"
                           y3="6.33773"
                           yFract="0.75091588"
                           z3="8.42754"
                           zFract="0.37927723"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="0.75123578"
                           y3="8.43356"
                           yFract="0.99923697"
                           z3="4.23302"
                           zFract="0.19050495"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99795261"
                           y3="4.23531"
                           yFract="0.50181398"
                           z3="6.34054"
                           zFract="0.28535284"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="2.10979"
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                           y3="6.32199"
                           yFract="0.74905095"
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                           y3="4.2200"
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                           z3="2.10979"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.09938"
                           xFract="0.48570853"
                           y3="2.09961"
                           yFract="0.24876896"
                           z3="8.59005"
                           zFract="0.38659091"/>
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                           xFract="0.74325118"
                           y3="2.09624"
                           yFract="0.24836967"
                           z3="6.26551"
                           zFract="0.28197615"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="4.22451"
                           yFract="0.50053436"
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                           zFract="0.38138029"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.30236"
                           yFract="0.74672512"
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                           xFract="0.0000"
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                     <bond atomRefs2="a24 a60" order="S"/>
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                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
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                     <bond atomRefs2="a41 a81" order="S"/>
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                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.25056"
                           xFract="0.74058768"
                           y3="2.04555"
                           yFract="0.24236374"
                           z3="9.7447"
                           zFract="0.43855536"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32821"
                           xFract="0.74978791"
                           y3="4.22545"
                           yFract="0.50064573"
                           z3="4.24047"
                           zFract="0.19084023"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0144"
                           xFract="0.00170616"
                           y3="0.01589"
                           yFract="0.0018827"
                           z3="6.37524"
                           zFract="0.28691449"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21578"
                           xFract="0.4995"
                           y3="2.11592"
                           yFract="0.25070142"
                           z3="4.21235"
                           zFract="0.18957471"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21649"
                           xFract="0.49958412"
                           y3="6.32611"
                           yFract="0.7495391"
                           z3="8.45313"
                           zFract="0.38042889"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13322"
                           xFract="0.25275118"
                           y3="2.10907"
                           yFract="0.24988981"
                           z3="6.34067"
                           zFract="0.28535869"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43021"
                           xFract="0.99884005"
                           y3="6.33321"
                           yFract="0.75038033"
                           z3="4.2235"
                           zFract="0.19007651"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33925"
                           xFract="0.75109597"
                           y3="8.3286"
                           yFract="0.98680095"
                           z3="8.37471"
                           zFract="0.37689964"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22794"
                           xFract="0.50094076"
                           y3="4.17939"
                           yFract="0.49518839"
                           z3="6.36171"
                           zFract="0.28630558"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15708"
                           xFract="0.2555782"
                           y3="-0.02537"
                           yFract="-0.00300592"
                           z3="8.39766"
                           zFract="0.37793249"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10463"
                           xFract="0.24936374"
                           y3="0.00157"
                           yFract="0.00018602"
                           z3="4.24748"
                           zFract="0.19115572"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.08231"
                           xFract="0.00975237"
                           y3="2.12746"
                           yFract="0.25206872"
                           z3="8.38794"
                           zFract="0.37749505"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09602"
                           xFract="0.2483436"
                           y3="4.21926"
                           yFract="0.49991232"
                           z3="4.19516"
                           zFract="0.18880108"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01124"
                           xFract="0.00133175"
                           y3="6.3322"
                           yFract="0.75026066"
                           z3="8.43925"
                           zFract="0.37980423"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.34153"
                           xFract="0.75136611"
                           y3="8.42785"
                           yFract="0.99856043"
                           z3="4.22295"
                           zFract="0.19005176"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42184"
                           xFract="0.99784834"
                           y3="4.2356"
                           yFract="0.50184834"
                           z3="6.34862"
                           zFract="0.28571647"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24515"
                           xFract="0.50297986"
                           y3="0.02648"
                           yFract="0.00313744"
                           z3="6.36936"
                           zFract="0.28664986"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31366"
                           xFract="0.74806398"
                           y3="6.32357"
                           yFract="0.74923815"
                           z3="6.36062"
                           zFract="0.28625653"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.09276"
                           xFract="0.48492417"
                           y3="2.1016"
                           yFract="0.24900474"
                           z3="8.56537"
                           zFract="0.3854802"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.27899"
                           xFract="0.74395616"
                           y3="2.10021"
                           yFract="0.24884005"
                           z3="6.25504"
                           zFract="0.28150495"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11788"
                           xFract="0.25093365"
                           y3="4.24563"
                           yFract="0.50303673"
                           z3="8.47957"
                           zFract="0.38161881"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10839"
                           xFract="0.24980924"
                           y3="6.30389"
                           yFract="0.7469064"
                           z3="6.36073"
                           zFract="0.28626148"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="8.42943"
                           xFract="0.99874763"
                           y3="2.1356"
                           yFract="0.25303318"
                           z3="4.22919"
                           zFract="0.19033258"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23221"
                           xFract="0.50144668"
                           y3="6.31359"
                           yFract="0.74805569"
                           z3="4.20494"
                           zFract="0.18924122"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33495"
                           xFract="0.75058649"
                           y3="4.3573"
                           yFract="0.51626777"
                           z3="8.43596"
                           zFract="0.37965617"/>
                     <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="0.04149"
                           xFract="0.00491588"
                           y3="2.00925"
                           yFract="0.2380628"
                           z3="6.33829"
                           zFract="0.28525158"/>
                     <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="1.98789"
                           xFract="0.23553199"
                           y3="0.04551"
                           yFract="0.00539218"
                           z3="6.34816"
                           zFract="0.28569577"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.00011"
                           xFract="-0.00001303"
                           y3="8.42803"
                           yFract="0.99858175"
                           z3="4.30124"
                           zFract="0.19357516"/>
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                           xFract="0.00204621"
                           y3="-0.00355"
                           yFract="-0.00042062"
                           z3="8.48118"
                           zFract="0.38169127"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24954621"
                           y3="2.10737"
                           yFract="0.24968839"
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                           zFract="0.19110711"/>
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                           xFract="0.24762441"
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                           yFract="0.24874763"
                           z3="8.54918"
                           zFract="0.38475158"/>
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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="0.49247038"
                           y3="2.1142"
                           yFract="0.25049763"
                           z3="6.25751"
                           zFract="0.28161611"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.77041114"
                           y3="0.10859"
                           yFract="0.01286611"
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                           zFract="0.2855126"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.5010"
                           y3="0.00714"
                           yFract="0.00084597"
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                           xFract="0.50320024"
                           y3="8.40829"
                           yFract="0.99624289"
                           z3="8.44283"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.30114"
                           xFract="0.74658057"
                           y3="2.11112"
                           yFract="0.2501327"
                           z3="4.1039"
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                           x3="6.38972"
                           xFract="0.75707583"
                           y3="2.06382"
                           yFract="0.24452844"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a63" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a40 a80" order="S"/>
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                     <bond atomRefs2="a41 a75" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.2538"
                           xFract="0.74097156"
                           y3="2.03965"
                           yFract="0.24166469"
                           z3="9.78162"
                           zFract="0.44021692"/>
                     <atom elementType="Ni"
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                           x3="6.32933"
                           xFract="0.74992062"
                           y3="4.22594"
                           yFract="0.50070379"
                           z3="4.2377"
                           zFract="0.19071557"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01194"
                           xFract="0.00141469"
                           y3="0.01848"
                           yFract="0.00218957"
                           z3="6.37545"
                           zFract="0.28692394"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21798"
                           xFract="0.49976066"
                           y3="2.11599"
                           yFract="0.25070972"
                           z3="4.21067"
                           zFract="0.1894991"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21475"
                           xFract="0.49937796"
                           y3="6.3247"
                           yFract="0.74937204"
                           z3="8.45662"
                           zFract="0.38058596"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1338"
                           xFract="0.25281991"
                           y3="2.10884"
                           yFract="0.24986256"
                           z3="6.33795"
                           zFract="0.28523627"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43047"
                           xFract="0.99887085"
                           y3="6.33311"
                           yFract="0.75036848"
                           z3="4.22377"
                           zFract="0.19008866"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34858"
                           xFract="0.75220142"
                           y3="8.34877"
                           yFract="0.98919076"
                           z3="8.37253"
                           zFract="0.37680153"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22932"
                           xFract="0.50110427"
                           y3="4.1771"
                           yFract="0.49491706"
                           z3="6.36308"
                           zFract="0.28636724"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15021"
                           xFract="0.25476422"
                           y3="-0.03067"
                           yFract="-0.00363389"
                           z3="8.40112"
                           zFract="0.37808821"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10328"
                           xFract="0.24920379"
                           y3="0.00118"
                           yFract="0.00013981"
                           z3="4.24846"
                           zFract="0.19119982"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.06219"
                           xFract="0.00736848"
                           y3="2.13291"
                           yFract="0.25271445"
                           z3="8.39751"
                           zFract="0.37792574"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09642"
                           xFract="0.248391"
                           y3="4.21942"
                           yFract="0.49993128"
                           z3="4.19622"
                           zFract="0.18884878"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01907"
                           xFract="0.00225948"
                           y3="6.32916"
                           yFract="0.74990047"
                           z3="8.4455"
                           zFract="0.38008551"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.34221"
                           xFract="0.75144668"
                           y3="8.42691"
                           yFract="0.99844905"
                           z3="4.21685"
                           zFract="0.18977723"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42187"
                           xFract="0.9978519"
                           y3="4.23611"
                           yFract="0.50190877"
                           z3="6.35173"
                           zFract="0.28585644"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2439"
                           xFract="0.50283175"
                           y3="0.0257"
                           yFract="0.00304502"
                           z3="6.37202"
                           zFract="0.28676958"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31533"
                           xFract="0.74826185"
                           y3="6.32413"
                           yFract="0.7493045"
                           z3="6.3532"
                           zFract="0.28592259"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.0959"
                           xFract="0.48529621"
                           y3="2.10249"
                           yFract="0.24911019"
                           z3="8.55285"
                           zFract="0.38491674"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.28318"
                           xFract="0.74445261"
                           y3="2.10266"
                           yFract="0.24913033"
                           z3="6.25159"
                           zFract="0.28134968"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11271"
                           xFract="0.25032109"
                           y3="4.25155"
                           yFract="0.50373815"
                           z3="8.48255"
                           zFract="0.38175293"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10709"
                           xFract="0.24965521"
                           y3="6.30464"
                           yFract="0.74699526"
                           z3="6.35712"
                           zFract="0.28609901"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="8.43286"
                           xFract="0.99915403"
                           y3="2.13415"
                           yFract="0.25286137"
                           z3="4.22428"
                           zFract="0.19011161"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2315"
                           xFract="0.50136256"
                           y3="6.31306"
                           yFract="0.74799289"
                           z3="4.2045"
                           zFract="0.18922142"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.34162"
                           xFract="0.75137678"
                           y3="4.34534"
                           yFract="0.51485071"
                           z3="8.43114"
                           zFract="0.37943924"/>
                     <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="0.02959"
                           xFract="0.00350592"
                           y3="2.01131"
                           yFract="0.23830687"
                           z3="6.32765"
                           zFract="0.28477273"/>
                     <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="1.98696"
                           xFract="0.2354218"
                           y3="0.04409"
                           yFract="0.00522393"
                           z3="6.34905"
                           zFract="0.28573582"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.00094"
                           xFract="-0.00011137"
                           y3="8.42784"
                           yFract="0.99855924"
                           z3="4.30082"
                           zFract="0.19355626"/>
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                           x3="0.02477"
                           xFract="0.00293483"
                           y3="-0.01324"
                           yFract="-0.00156872"
                           z3="8.47382"
                           zFract="0.38136004"/>
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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="2.1108"
                           xFract="0.25009479"
                           y3="2.10742"
                           yFract="0.24969431"
                           z3="4.24855"
                           zFract="0.19120387"/>
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                           x3="2.08314"
                           xFract="0.24681754"
                           y3="2.09769"
                           yFract="0.24854147"
                           z3="8.55396"
                           zFract="0.3849667"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.16987"
                           xFract="0.49406043"
                           y3="2.11272"
                           yFract="0.25032227"
                           z3="6.2579"
                           zFract="0.28163366"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.76992299"
                           y3="0.13728"
                           yFract="0.0162654"
                           z3="6.33701"
                           zFract="0.28519397"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.25804"
                           xFract="0.74147393"
                           y3="2.04036"
                           yFract="0.24174882"
                           z3="9.76475"
                           zFract="0.4394577"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32812"
                           xFract="0.74977725"
                           y3="4.21957"
                           yFract="0.49994905"
                           z3="4.23087"
                           zFract="0.19040819"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01954"
                           xFract="0.00231517"
                           y3="0.01621"
                           yFract="0.00192062"
                           z3="6.35558"
                           zFract="0.2860297"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22486"
                           xFract="0.50057583"
                           y3="2.11593"
                           yFract="0.25070261"
                           z3="4.20748"
                           zFract="0.18935554"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23687"
                           xFract="0.50199882"
                           y3="6.32981"
                           yFract="0.74997749"
                           z3="8.46026"
                           zFract="0.38074977"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13208"
                           xFract="0.25261611"
                           y3="2.10679"
                           yFract="0.24961967"
                           z3="6.35258"
                           zFract="0.28589469"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43286"
                           xFract="0.99915403"
                           y3="6.33264"
                           yFract="0.7503128"
                           z3="4.22267"
                           zFract="0.19003915"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33707"
                           xFract="0.75083768"
                           y3="8.33641"
                           yFract="0.9877263"
                           z3="8.3838"
                           zFract="0.37730873"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22663"
                           xFract="0.50078555"
                           y3="4.17844"
                           yFract="0.49507583"
                           z3="6.36675"
                           zFract="0.2865324"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15289"
                           xFract="0.25508175"
                           y3="-0.01028"
                           yFract="-0.00121801"
                           z3="8.39885"
                           zFract="0.37798605"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1039"
                           xFract="0.24927725"
                           y3="-0.00068"
                           yFract="-0.00008057"
                           z3="4.25005"
                           zFract="0.19127138"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.06159"
                           xFract="0.00729739"
                           y3="2.12581"
                           yFract="0.25187322"
                           z3="8.38913"
                           zFract="0.3775486"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09643"
                           xFract="0.24839218"
                           y3="4.22071"
                           yFract="0.50008412"
                           z3="4.19785"
                           zFract="0.18892214"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00613"
                           xFract="-0.0007263"
                           y3="6.33153"
                           yFract="0.75018128"
                           z3="8.44179"
                           zFract="0.37991854"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.34179"
                           xFract="0.75139692"
                           y3="8.43471"
                           yFract="0.99937322"
                           z3="4.21746"
                           zFract="0.18980468"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42415"
                           xFract="0.99812204"
                           y3="4.23741"
                           yFract="0.5020628"
                           z3="6.3451"
                           zFract="0.28555806"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24351"
                           xFract="0.50278555"
                           y3="0.02167"
                           yFract="0.00256754"
                           z3="6.37544"
                           zFract="0.28692349"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31427"
                           xFract="0.74813626"
                           y3="6.32335"
                           yFract="0.74921209"
                           z3="6.36639"
                           zFract="0.2865162"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.11028"
                           xFract="0.4870"
                           y3="2.10066"
                           yFract="0.24889336"
                           z3="8.56036"
                           zFract="0.38525473"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.28439"
                           xFract="0.74459597"
                           y3="2.10133"
                           yFract="0.24897275"
                           z3="6.2566"
                           zFract="0.28157516"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11681"
                           xFract="0.25080687"
                           y3="4.22935"
                           yFract="0.50110782"
                           z3="8.48126"
                           zFract="0.38169487"/>
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                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10943"
                           xFract="0.24993246"
                           y3="6.30404"
                           yFract="0.74692417"
                           z3="6.35005"
                           zFract="0.28578083"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="8.42502"
                           xFract="0.99822512"
                           y3="2.13547"
                           yFract="0.25301777"
                           z3="4.21799"
                           zFract="0.18982853"/>
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                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22895"
                           xFract="0.50106043"
                           y3="6.31303"
                           yFract="0.74798934"
                           z3="4.20578"
                           zFract="0.18927903"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32593"
                           xFract="0.74951777"
                           y3="4.34199"
                           yFract="0.51445379"
                           z3="8.43707"
                           zFract="0.37970612"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00406398"
                           y3="2.01599"
                           yFract="0.23886137"
                           z3="6.36259"
                           zFract="0.28634518"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.23487678"
                           y3="0.04052"
                           yFract="0.00480095"
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                           zFract="0.28576643"/>
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                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="-0.00009005"
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                     <bond atomRefs2="a36 a63" order="S"/>
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                     <bond atomRefs2="a37 a66" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.25612"
                           xFract="0.74124645"
                           y3="2.04003"
                           yFract="0.24170972"
                           z3="9.7724"
                           zFract="0.43980198"/>
                     <atom elementType="Ni"
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                           x3="6.32867"
                           xFract="0.74984242"
                           y3="4.22246"
                           yFract="0.50029147"
                           z3="4.23397"
                           zFract="0.1905477"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0161"
                           xFract="0.00190758"
                           y3="0.01724"
                           yFract="0.00204265"
                           z3="6.36459"
                           zFract="0.28643519"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22174"
                           xFract="0.50020616"
                           y3="2.11596"
                           yFract="0.25070616"
                           z3="4.20892"
                           zFract="0.18942034"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22684"
                           xFract="0.50081043"
                           y3="6.3275"
                           yFract="0.74970379"
                           z3="8.45861"
                           zFract="0.38067552"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13286"
                           xFract="0.25270853"
                           y3="2.10772"
                           yFract="0.24972986"
                           z3="6.34595"
                           zFract="0.28559631"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43178"
                           xFract="0.99902607"
                           y3="6.33285"
                           yFract="0.75033768"
                           z3="4.22317"
                           zFract="0.19006166"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34228"
                           xFract="0.75145498"
                           y3="8.34201"
                           yFract="0.98838981"
                           z3="8.37869"
                           zFract="0.37707876"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22785"
                           xFract="0.50093009"
                           y3="4.17783"
                           yFract="0.49500355"
                           z3="6.36508"
                           zFract="0.28645725"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15167"
                           xFract="0.2549372"
                           y3="-0.01952"
                           yFract="-0.0023128"
                           z3="8.39988"
                           zFract="0.3780324"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10362"
                           xFract="0.24924408"
                           y3="0.00016"
                           yFract="0.00001896"
                           z3="4.24933"
                           zFract="0.19123897"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.06186"
                           xFract="0.00732938"
                           y3="2.12903"
                           yFract="0.25225474"
                           z3="8.39293"
                           zFract="0.37771962"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09643"
                           xFract="0.24839218"
                           y3="4.22013"
                           yFract="0.5000154"
                           z3="4.19711"
                           zFract="0.18888884"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0053"
                           xFract="0.00062796"
                           y3="6.33046"
                           yFract="0.7500545"
                           z3="8.44347"
                           zFract="0.37999415"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.34198"
                           xFract="0.75141943"
                           y3="8.43118"
                           yFract="0.99895498"
                           z3="4.21719"
                           zFract="0.18979253"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42312"
                           xFract="0.9980"
                           y3="4.23682"
                           yFract="0.50199289"
                           z3="6.34811"
                           zFract="0.28569352"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24369"
                           xFract="0.50280687"
                           y3="0.02349"
                           yFract="0.00278318"
                           z3="6.37389"
                           zFract="0.28685374"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31475"
                           xFract="0.74819313"
                           y3="6.3237"
                           yFract="0.74925355"
                           z3="6.36041"
                           zFract="0.28624707"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.10376"
                           xFract="0.48622749"
                           y3="2.10149"
                           yFract="0.24899171"
                           z3="8.55696"
                           zFract="0.38510171"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.28385"
                           xFract="0.74453199"
                           y3="2.10193"
                           yFract="0.24904384"
                           z3="6.25433"
                           zFract="0.281473"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11495"
                           xFract="0.25058649"
                           y3="4.23942"
                           yFract="0.50230095"
                           z3="8.48185"
                           zFract="0.38172142"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10837"
                           xFract="0.24980687"
                           y3="6.30431"
                           yFract="0.74695616"
                           z3="6.35326"
                           zFract="0.28592529"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="8.42858"
                           xFract="0.99864692"
                           y3="2.13487"
                           yFract="0.25294668"
                           z3="4.22084"
                           zFract="0.1899568"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2301"
                           xFract="0.50119668"
                           y3="6.31304"
                           yFract="0.74799052"
                           z3="4.2052"
                           zFract="0.18925293"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33304"
                           xFract="0.75036019"
                           y3="4.34351"
                           yFract="0.51463389"
                           z3="8.43439"
                           zFract="0.37958551"/>
                     <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="0.03216"
                           xFract="0.00381043"
                           y3="2.01387"
                           yFract="0.23861019"
                           z3="6.34675"
                           zFract="0.28563231"/>
                     <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="1.98445"
                           xFract="0.23512441"
                           y3="0.04214"
                           yFract="0.00499289"
                           z3="6.34942"
                           zFract="0.28575248"/>
                     <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="-0.00084"
                           xFract="-0.00009953"
                           y3="8.42598"
                           yFract="0.99833886"
                           z3="4.3021"
                           zFract="0.19361386"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02376"
                           xFract="0.00281517"
                           y3="-0.00632"
                           yFract="-0.00074882"
                           z3="8.47324"
                           zFract="0.38133393"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.11192"
                           xFract="0.25022749"
                           y3="2.10723"
                           yFract="0.2496718"
                           z3="4.24801"
                           zFract="0.19117957"/>
                     <atom elementType="O"
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                           x3="2.07955"
                           xFract="0.24639218"
                           y3="2.09903"
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                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.25558"
                           xFract="0.74118246"
                           y3="2.03952"
                           yFract="0.24164929"
                           z3="9.79232"
                           zFract="0.44069847"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32797"
                           xFract="0.74975948"
                           y3="4.21939"
                           yFract="0.49992773"
                           z3="4.23028"
                           zFract="0.19038164"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0185"
                           xFract="0.00219194"
                           y3="0.01672"
                           yFract="0.00198104"
                           z3="6.35544"
                           zFract="0.2860234"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22522"
                           xFract="0.50061848"
                           y3="2.11583"
                           yFract="0.25069076"
                           z3="4.20735"
                           zFract="0.18934968"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23828"
                           xFract="0.50216588"
                           y3="6.33045"
                           yFract="0.75005332"
                           z3="8.4611"
                           zFract="0.38078758"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13199"
                           xFract="0.25260545"
                           y3="2.10685"
                           yFract="0.24962678"
                           z3="6.35388"
                           zFract="0.2859532"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43254"
                           xFract="0.99911611"
                           y3="6.33238"
                           yFract="0.75028199"
                           z3="4.22255"
                           zFract="0.19003375"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33654"
                           xFract="0.75077488"
                           y3="8.33845"
                           yFract="0.98796801"
                           z3="8.38545"
                           zFract="0.37738299"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22648"
                           xFract="0.50076777"
                           y3="4.17836"
                           yFract="0.49506635"
                           z3="6.36692"
                           zFract="0.28654005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15218"
                           xFract="0.25499763"
                           y3="-0.00903"
                           yFract="-0.00106991"
                           z3="8.39894"
                           zFract="0.3779901"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10431"
                           xFract="0.24932583"
                           y3="-0.00043"
                           yFract="-0.00005095"
                           z3="4.25021"
                           zFract="0.19127858"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.05805"
                           xFract="0.00687796"
                           y3="2.12516"
                           yFract="0.25179621"
                           z3="8.3902"
                           zFract="0.37759676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09667"
                           xFract="0.24842062"
                           y3="4.22039"
                           yFract="0.50004621"
                           z3="4.19817"
                           zFract="0.18893654"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00745"
                           xFract="-0.0008827"
                           y3="6.33197"
                           yFract="0.75023341"
                           z3="8.44168"
                           zFract="0.37991359"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.34136"
                           xFract="0.75134597"
                           y3="8.43516"
                           yFract="0.99942654"
                           z3="4.21744"
                           zFract="0.18980378"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42444"
                           xFract="0.9981564"
                           y3="4.23773"
                           yFract="0.50210071"
                           z3="6.34476"
                           zFract="0.28554275"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24339"
                           xFract="0.50277133"
                           y3="0.02095"
                           yFract="0.00248223"
                           z3="6.37571"
                           zFract="0.28693564"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31431"
                           xFract="0.748141"
                           y3="6.32322"
                           yFract="0.74919668"
                           z3="6.36751"
                           zFract="0.28656661"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.11333"
                           xFract="0.48736137"
                           y3="2.10035"
                           yFract="0.24885664"
                           z3="8.5607"
                           zFract="0.38527003"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.28505"
                           xFract="0.74467417"
                           y3="2.10134"
                           yFract="0.24897393"
                           z3="6.25852"
                           zFract="0.28166157"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11666"
                           xFract="0.2507891"
                           y3="4.22806"
                           yFract="0.50095498"
                           z3="8.48133"
                           zFract="0.38169802"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10976"
                           xFract="0.24997156"
                           y3="6.30394"
                           yFract="0.74691232"
                           z3="6.3507"
                           zFract="0.28581008"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="8.42492"
                           xFract="0.99821327"
                           y3="2.13566"
                           yFract="0.25304028"
                           z3="4.21783"
                           zFract="0.18982133"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22915"
                           xFract="0.50108412"
                           y3="6.31302"
                           yFract="0.74798815"
                           z3="4.20606"
                           zFract="0.18929163"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32505"
                           xFract="0.74941351"
                           y3="4.33877"
                           yFract="0.51407227"
                           z3="8.4381"
                           zFract="0.37975248"/>
                     <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="0.03424"
                           xFract="0.00405687"
                           y3="2.01671"
                           yFract="0.23894668"
                           z3="6.36417"
                           zFract="0.28641629"/>
                     <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="1.98216"
                           xFract="0.23485308"
                           y3="0.03993"
                           yFract="0.00473104"
                           z3="6.34921"
                           zFract="0.28574302"/>
                     <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="-0.00059"
                           xFract="-0.00006991"
                           y3="8.42448"
                           yFract="0.99816114"
                           z3="4.3034"
                           zFract="0.19367237"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02244"
                           xFract="0.00265877"
                           y3="-0.00015"
                           yFract="-0.00001777"
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                           zFract="0.38124212"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25033649"
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                           yFract="0.24963389"
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                           zFract="0.3844613"/>
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                           yFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.2561"
                           xFract="0.74124408"
                           y3="2.03935"
                           yFract="0.24162915"
                           z3="9.79508"
                           zFract="0.44082268"/>
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                           x3="6.32783"
                           xFract="0.74974289"
                           y3="4.21931"
                           yFract="0.49991825"
                           z3="4.23007"
                           zFract="0.19037219"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0178"
                           xFract="0.002109"
                           y3="0.01699"
                           yFract="0.00201303"
                           z3="6.35543"
                           zFract="0.28602295"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22536"
                           xFract="0.50063507"
                           y3="2.11574"
                           yFract="0.25068009"
                           z3="4.20737"
                           zFract="0.18935059"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23904"
                           xFract="0.50225592"
                           y3="6.33089"
                           yFract="0.75010545"
                           z3="8.46159"
                           zFract="0.38080963"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13198"
                           xFract="0.25260427"
                           y3="2.10684"
                           yFract="0.24962559"
                           z3="6.35477"
                           zFract="0.28599325"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43229"
                           xFract="0.99908649"
                           y3="6.33223"
                           yFract="0.75026422"
                           z3="4.22249"
                           zFract="0.19003105"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33602"
                           xFract="0.75071327"
                           y3="8.33948"
                           yFract="0.98809005"
                           z3="8.38653"
                           zFract="0.37743159"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22636"
                           xFract="0.50075355"
                           y3="4.17831"
                           yFract="0.49506043"
                           z3="6.36701"
                           zFract="0.2865441"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15188"
                           xFract="0.25496209"
                           y3="-0.00803"
                           yFract="-0.00095142"
                           z3="8.39888"
                           zFract="0.3779874"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10463"
                           xFract="0.24936374"
                           y3="-0.00023"
                           yFract="-0.00002725"
                           z3="4.25032"
                           zFract="0.19128353"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.05623"
                           xFract="0.00666232"
                           y3="2.12465"
                           yFract="0.25173578"
                           z3="8.39086"
                           zFract="0.37762646"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09684"
                           xFract="0.24844076"
                           y3="4.22015"
                           yFract="0.50001777"
                           z3="4.19838"
                           zFract="0.18894599"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00854"
                           xFract="-0.00101185"
                           y3="6.33234"
                           yFract="0.75027725"
                           z3="8.44143"
                           zFract="0.37990234"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.34102"
                           xFract="0.75130569"
                           y3="8.43547"
                           yFract="0.99946327"
                           z3="4.21757"
                           zFract="0.18980963"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42463"
                           xFract="0.99817891"
                           y3="4.23794"
                           yFract="0.50212559"
                           z3="6.34448"
                           zFract="0.28553015"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.24334"
                           xFract="0.5027654"
                           y3="0.02046"
                           yFract="0.00242417"
                           z3="6.37582"
                           zFract="0.28694059"/>
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                           id="a26"
                           x3="6.3143"
                           xFract="0.74813981"
                           y3="6.3231"
                           yFract="0.74918246"
                           z3="6.36844"
                           zFract="0.28660846"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.11548"
                           xFract="0.48761611"
                           y3="2.1001"
                           yFract="0.24882701"
                           z3="8.56118"
                           zFract="0.38529163"/>
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                           id="a30"
                           x3="6.28545"
                           xFract="0.74472156"
                           y3="2.1013"
                           yFract="0.24896919"
                           z3="6.2600"
                           zFract="0.28172817"/>
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                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11668"
                           xFract="0.25079147"
                           y3="4.22707"
                           yFract="0.50083768"
                           z3="8.4813"
                           zFract="0.38169667"/>
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                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11002"
                           xFract="0.25000237"
                           y3="6.30386"
                           yFract="0.74690284"
                           z3="6.35129"
                           zFract="0.28583663"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.99820142"
                           y3="2.13584"
                           yFract="0.25306161"
                           z3="4.21782"
                           zFract="0.18982088"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a40"
                           x3="4.22932"
                           xFract="0.50110427"
                           y3="6.31304"
                           yFract="0.74799052"
                           z3="4.20627"
                           zFract="0.18930108"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32434"
                           xFract="0.74932938"
                           y3="4.33681"
                           yFract="0.51384005"
                           z3="8.43885"
                           zFract="0.37978623"/>
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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="2.01711"
                           yFract="0.23899408"
                           z3="6.36538"
                           zFract="0.28647075"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="1.9820"
                           xFract="0.23483412"
                           y3="0.03952"
                           yFract="0.00468246"
                           z3="6.34884"
                           zFract="0.28572637"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.26075"
                           xFract="0.74179502"
                           y3="2.03781"
                           yFract="0.24144668"
                           z3="9.8199"
                           zFract="0.44193969"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3265"
                           xFract="0.74958531"
                           y3="4.21867"
                           yFract="0.49984242"
                           z3="4.22815"
                           zFract="0.19028578"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01148"
                           xFract="0.00136019"
                           y3="0.01948"
                           yFract="0.00230806"
                           z3="6.35534"
                           zFract="0.2860189"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2266"
                           xFract="0.50078199"
                           y3="2.11498"
                           yFract="0.25059005"
                           z3="4.20753"
                           zFract="0.18935779"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.24594"
                           xFract="0.50307346"
                           y3="6.33483"
                           yFract="0.75057227"
                           z3="8.46605"
                           zFract="0.38101035"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13184"
                           xFract="0.25258768"
                           y3="2.10678"
                           yFract="0.24961848"
                           z3="6.36282"
                           zFract="0.28635554"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43009"
                           xFract="0.99882583"
                           y3="6.33087"
                           yFract="0.75010308"
                           z3="4.2219"
                           zFract="0.1900045"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33139"
                           xFract="0.75016469"
                           y3="8.34882"
                           yFract="0.98919668"
                           z3="8.39633"
                           zFract="0.37787264"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22529"
                           xFract="0.50062678"
                           y3="4.17789"
                           yFract="0.49501066"
                           z3="6.36781"
                           zFract="0.28658011"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14913"
                           xFract="0.25463626"
                           y3="0.00096"
                           yFract="0.00011374"
                           z3="8.39838"
                           zFract="0.3779649"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10751"
                           xFract="0.24970498"
                           y3="0.00151"
                           yFract="0.00017891"
                           z3="4.25127"
                           zFract="0.19132628"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.03992"
                           xFract="0.00472986"
                           y3="2.12006"
                           yFract="0.25119194"
                           z3="8.3968"
                           zFract="0.37789379"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09836"
                           xFract="0.24862085"
                           y3="4.21796"
                           yFract="0.49975829"
                           z3="4.20027"
                           zFract="0.18903105"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01837"
                           xFract="-0.00217654"
                           y3="6.33564"
                           yFract="0.75066825"
                           z3="8.43919"
                           zFract="0.37980153"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33801"
                           xFract="0.75094905"
                           y3="8.43824"
                           yFract="0.99979147"
                           z3="4.21881"
                           zFract="0.18986544"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42636"
                           xFract="0.99838389"
                           y3="4.23987"
                           yFract="0.50235427"
                           z3="6.3420"
                           zFract="0.28541854"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24288"
                           xFract="0.5027109"
                           y3="0.01611"
                           yFract="0.00190877"
                           z3="6.37679"
                           zFract="0.28698425"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3142"
                           xFract="0.74812796"
                           y3="6.32204"
                           yFract="0.74905687"
                           z3="6.37686"
                           zFract="0.2869874"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.1349"
                           xFract="0.48991706"
                           y3="2.09789"
                           yFract="0.24856517"
                           z3="8.56553"
                           zFract="0.3854874"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.28903"
                           xFract="0.74514573"
                           y3="2.10091"
                           yFract="0.24892299"
                           z3="6.27333"
                           zFract="0.28232808"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11688"
                           xFract="0.25081517"
                           y3="4.21812"
                           yFract="0.49977725"
                           z3="8.48109"
                           zFract="0.38168722"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11239"
                           xFract="0.25028318"
                           y3="6.30316"
                           yFract="0.74681991"
                           z3="6.3566"
                           zFract="0.28607561"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="8.42391"
                           xFract="0.9980936"
                           y3="2.13743"
                           yFract="0.25325"
                           z3="4.21776"
                           zFract="0.18981818"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23083"
                           xFract="0.50128318"
                           y3="6.31318"
                           yFract="0.74800711"
                           z3="4.20821"
                           zFract="0.18938839"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31797"
                           xFract="0.74857464"
                           y3="4.31919"
                           yFract="0.51175237"
                           z3="8.4456"
                           zFract="0.38009001"/>
                     <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="0.03681"
                           xFract="0.00436137"
                           y3="2.02068"
                           yFract="0.23941706"
                           z3="6.37631"
                           zFract="0.28696265"/>
                     <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="1.98051"
                           xFract="0.23465758"
                           y3="0.03588"
                           yFract="0.00425118"
                           z3="6.34549"
                           zFract="0.28557561"/>
                     <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="0.00056"
                           xFract="0.00006635"
                           y3="8.42533"
                           yFract="0.99826185"
                           z3="4.30531"
                           zFract="0.19375833"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01741"
                           xFract="0.0020628"
                           y3="0.00429"
                           yFract="0.00050829"
                           z3="8.46258"
                           zFract="0.38085419"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25016232"
                           y3="2.10584"
                           yFract="0.24950711"
                           z3="4.25198"
                           zFract="0.19135824"/>
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                           xFract="0.24670735"
                           y3="2.10198"
                           yFract="0.24904976"
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                           zFract="0.383982"/>
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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="0.49361967"
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                           yFract="0.24966114"
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.0000"
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                           xFract="0.2500"
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                           xFract="0.25048934"
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                           yFract="0.49404976"
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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 id="calculation.position.22">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.74252844"
                           y3="2.03576"
                           yFract="0.24120379"
                           z3="9.8530"
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                           xFract="0.74937559"
                           y3="4.2178"
                           yFract="0.49973934"
                           z3="4.2256"
                           zFract="0.19017102"/>
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                           xFract="0.00036256"
                           y3="0.02279"
                           yFract="0.00270024"
                           z3="6.35521"
                           zFract="0.28601305"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22826"
                           xFract="0.50097867"
                           y3="2.11397"
                           yFract="0.25047038"
                           z3="4.20776"
                           zFract="0.18936814"/>
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                           x3="4.25514"
                           xFract="0.50416351"
                           y3="6.34009"
                           yFract="0.7511955"
                           z3="8.47198"
                           zFract="0.38127723"/>
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                           x3="2.13165"
                           xFract="0.25256517"
                           y3="2.1067"
                           yFract="0.249609"
                           z3="6.37356"
                           zFract="0.28683888"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.42715"
                           xFract="0.99847749"
                           y3="6.32905"
                           yFract="0.74988744"
                           z3="4.22112"
                           zFract="0.1899694"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32521"
                           xFract="0.74943246"
                           y3="8.36128"
                           yFract="0.99067299"
                           z3="8.40938"
                           zFract="0.37845995"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22387"
                           xFract="0.50045853"
                           y3="4.17733"
                           yFract="0.49494431"
                           z3="6.36887"
                           zFract="0.28662781"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14547"
                           xFract="0.25420261"
                           y3="0.01296"
                           yFract="0.00153555"
                           z3="8.39771"
                           zFract="0.37793474"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11134"
                           xFract="0.25015877"
                           y3="0.00383"
                           yFract="0.00045379"
                           z3="4.25255"
                           zFract="0.19138389"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.01817"
                           xFract="0.00215284"
                           y3="2.11395"
                           yFract="0.25046801"
                           z3="8.40472"
                           zFract="0.37825023"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10039"
                           xFract="0.24886137"
                           y3="4.21504"
                           yFract="0.49941232"
                           z3="4.2028"
                           zFract="0.18914491"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.03148"
                           xFract="-0.00372986"
                           y3="6.34004"
                           yFract="0.75118957"
                           z3="8.43621"
                           zFract="0.37966742"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.33398"
                           xFract="0.75047156"
                           y3="0.00194"
                           yFract="0.00022986"
                           z3="4.22046"
                           zFract="0.18993969"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.42866"
                           xFract="0.9986564"
                           y3="4.24245"
                           yFract="0.50265995"
                           z3="6.33868"
                           zFract="0.28526913"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50263863"
                           y3="0.01031"
                           yFract="0.00122156"
                           z3="6.37809"
                           zFract="0.28704275"/>
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                           x3="6.31408"
                           xFract="0.74811374"
                           y3="6.32062"
                           yFract="0.74888863"
                           z3="6.38809"
                           zFract="0.2874928"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.16079"
                           xFract="0.4929846"
                           y3="2.09493"
                           yFract="0.24821445"
                           z3="8.57134"
                           zFract="0.38574887"/>
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                           x3="6.29379"
                           xFract="0.74570972"
                           y3="2.1004"
                           yFract="0.24886256"
                           z3="6.2911"
                           zFract="0.28312781"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25084716"
                           y3="4.20619"
                           yFract="0.49836374"
                           z3="8.4808"
                           zFract="0.38167417"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2506564"
                           y3="6.30222"
                           yFract="0.74670853"
                           z3="6.36368"
                           zFract="0.28639424"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99794905"
                           y3="2.13955"
                           yFract="0.25350118"
                           z3="4.21767"
                           zFract="0.18981413"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50152133"
                           y3="6.31336"
                           yFract="0.74802844"
                           z3="4.21079"
                           zFract="0.1895045"/>
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                     <bond atomRefs2="a18 a66" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a22 a72" order="S"/>
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                     <bond atomRefs2="a23 a67" order="S"/>
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                     <bond atomRefs2="a24 a60" order="S"/>
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                     <bond atomRefs2="a24 a74" order="S"/>
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                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
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                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
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                     <bond atomRefs2="a32 a74" order="S"/>
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                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.26325"
                           xFract="0.74209123"
                           y3="2.03672"
                           yFract="0.24131754"
                           z3="9.83963"
                           zFract="0.44282763"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32579"
                           xFract="0.74950118"
                           y3="4.2185"
                           yFract="0.49982227"
                           z3="4.22757"
                           zFract="0.19025968"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0082"
                           xFract="0.00097156"
                           y3="0.02103"
                           yFract="0.00249171"
                           z3="6.35569"
                           zFract="0.28603465"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22712"
                           xFract="0.5008436"
                           y3="2.11454"
                           yFract="0.25053791"
                           z3="4.2078"
                           zFract="0.18936994"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2490"
                           xFract="0.50343602"
                           y3="6.33696"
                           yFract="0.75082464"
                           z3="8.46854"
                           zFract="0.38112241"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13178"
                           xFract="0.25258057"
                           y3="2.10672"
                           yFract="0.24961137"
                           z3="6.3669"
                           zFract="0.28653915"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.42887"
                           xFract="0.99868128"
                           y3="6.33026"
                           yFract="0.75003081"
                           z3="4.22169"
                           zFract="0.18999505"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32873"
                           xFract="0.74984953"
                           y3="8.3545"
                           yFract="0.98986967"
                           z3="8.40201"
                           zFract="0.37812826"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22494"
                           xFract="0.50058531"
                           y3="4.17752"
                           yFract="0.49496682"
                           z3="6.36797"
                           zFract="0.28658731"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14752"
                           xFract="0.2544455"
                           y3="0.00559"
                           yFract="0.00066232"
                           z3="8.39777"
                           zFract="0.37793744"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10907"
                           xFract="0.24988981"
                           y3="0.0025"
                           yFract="0.00029621"
                           z3="4.25186"
                           zFract="0.19135284"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.03074"
                           xFract="0.00364218"
                           y3="2.11781"
                           yFract="0.25092536"
                           z3="8.40079"
                           zFract="0.37807336"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09929"
                           xFract="0.24873104"
                           y3="4.21672"
                           yFract="0.49961137"
                           z3="4.20128"
                           zFract="0.18907651"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02345"
                           xFract="-0.00277844"
                           y3="6.3375"
                           yFract="0.75088863"
                           z3="8.43769"
                           zFract="0.37973402"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33634"
                           xFract="0.75075118"
                           y3="-0.00038"
                           yFract="-0.00004502"
                           z3="4.21963"
                           zFract="0.18990234"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42735"
                           xFract="0.99850118"
                           y3="4.24108"
                           yFract="0.50249763"
                           z3="6.34075"
                           zFract="0.28536229"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24259"
                           xFract="0.50267654"
                           y3="0.01357"
                           yFract="0.00160782"
                           z3="6.37712"
                           zFract="0.2869991"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3142"
                           xFract="0.74812796"
                           y3="6.32132"
                           yFract="0.74897156"
                           z3="6.38164"
                           zFract="0.28720252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.14622"
                           xFract="0.49125829"
                           y3="2.09655"
                           yFract="0.2484064"
                           z3="8.56793"
                           zFract="0.38559541"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.29106"
                           xFract="0.74538626"
                           y3="2.1007"
                           yFract="0.2488981"
                           z3="6.28135"
                           zFract="0.28268902"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11692"
                           xFract="0.25081991"
                           y3="4.21359"
                           yFract="0.49924052"
                           z3="8.48084"
                           zFract="0.38167597"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11375"
                           xFract="0.25044431"
                           y3="6.30289"
                           yFract="0.74678791"
                           z3="6.36013"
                           zFract="0.28623447"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="8.4237"
                           xFract="0.99806872"
                           y3="2.13826"
                           yFract="0.25334834"
                           z3="4.21811"
                           zFract="0.18983393"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23175"
                           xFract="0.50139218"
                           y3="6.31323"
                           yFract="0.74801303"
                           z3="4.20933"
                           zFract="0.18943879"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31486"
                           xFract="0.74820616"
                           y3="4.30876"
                           yFract="0.51051659"
                           z3="8.44959"
                           zFract="0.38026958"/>
                     <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="0.0381"
                           xFract="0.00451422"
                           y3="2.02275"
                           yFract="0.23966232"
                           z3="6.38166"
                           zFract="0.28720342"/>
                     <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="1.97945"
                           xFract="0.23453199"
                           y3="0.03378"
                           yFract="0.00400237"
                           z3="6.34382"
                           zFract="0.28550045"/>
                     <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="0.00093"
                           xFract="0.00011019"
                           y3="8.4260"
                           yFract="0.99834123"
                           z3="4.30637"
                           zFract="0.19380603"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01458"
                           xFract="0.00172749"
                           y3="0.00621"
                           yFract="0.00073578"
                           z3="8.45834"
                           zFract="0.38066337"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25005687"
                           y3="2.10535"
                           yFract="0.24944905"
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                           zFract="0.19145725"/>
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                           xFract="0.24702844"
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                           yFract="0.24915403"
                           z3="8.52659"
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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="0.49350829"
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                           yFract="0.24944905"
                           z3="6.2410"
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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="0.76966706"
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                           yFract="0.01703318"
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                           zFract="0.28551125"/>
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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="0.50082227"
                           y3="-0.00102"
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                           xFract="0.50303673"
                           y3="8.41694"
                           yFract="0.99726777"
                           z3="8.43471"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.74721445"
                           y3="2.1098"
                           yFract="0.2499763"
                           z3="4.12555"
                           zFract="0.18566832"/>
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                           xFract="0.7567654"
                           y3="2.06286"
                           yFract="0.24441469"
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                           zFract="0.39963771"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00139218"
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                           yFract="0.76561256"
                           z3="6.3670"
                           zFract="0.28654365"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.11488"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.25">
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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="0.74226185"
                           y3="2.03552"
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                           z3="9.86507"
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                           yFract="0.49985664"
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                           y3="0.0224"
                           yFract="0.00265403"
                           z3="6.35679"
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                           xFract="0.2500"
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                           yFract="0.0000"
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                           xFract="0.25258294"
                           y3="2.10661"
                           yFract="0.24959834"
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                           zFract="0.28661971"/>
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                           yFract="0.7500237"
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                           xFract="0.74962322"
                           y3="8.35921"
                           yFract="0.99042773"
                           z3="8.40621"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50062085"
                           y3="4.17699"
                           yFract="0.49490403"
                           z3="6.36746"
                           zFract="0.28656436"/>
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                           xFract="0.25430095"
                           y3="0.00779"
                           yFract="0.00092299"
                           z3="8.39666"
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                           y3="0.0032"
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                           zFract="0.19137579"/>
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                           y3="2.11698"
                           yFract="0.25082701"
                           z3="8.40484"
                           zFract="0.37825563"/>
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                           y3="4.21585"
                           yFract="0.49950829"
                           z3="4.20184"
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                           yFract="0.7510391"
                           z3="8.43619"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
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                           y3="0.00018"
                           yFract="0.00002133"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.24216"
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                           zFract="0.28533798"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           y3="6.32059"
                           yFract="0.74888507"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.49226066"
                           y3="2.09545"
                           yFract="0.24827607"
                           z3="8.56942"
                           zFract="0.38566247"/>
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                           xFract="0.74555213"
                           y3="2.10057"
                           yFract="0.2488827"
                           z3="6.28785"
                           zFract="0.28298155"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a75" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="6.27016"
                           xFract="0.74290995"
                           y3="2.03349"
                           yFract="0.24093483"
                           z3="9.90263"
                           zFract="0.44566292"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32541"
                           xFract="0.74945616"
                           y3="4.22004"
                           yFract="0.50000474"
                           z3="4.23273"
                           zFract="0.1904919"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00711"
                           xFract="0.00084242"
                           y3="0.02482"
                           yFract="0.00294076"
                           z3="6.35977"
                           zFract="0.28621827"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22622"
                           xFract="0.50073697"
                           y3="2.11377"
                           yFract="0.25044668"
                           z3="4.20998"
                           zFract="0.18946805"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.24407"
                           xFract="0.5028519"
                           y3="6.33852"
                           yFract="0.75100948"
                           z3="8.47162"
                           zFract="0.38126103"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13196"
                           xFract="0.2526019"
                           y3="2.10633"
                           yFract="0.24956517"
                           z3="6.36705"
                           zFract="0.2865459"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.42786"
                           xFract="0.99856161"
                           y3="6.33163"
                           yFract="0.75019313"
                           z3="4.22282"
                           zFract="0.1900459"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32372"
                           xFract="0.74925592"
                           y3="8.36561"
                           yFract="0.99118602"
                           z3="8.41234"
                           zFract="0.37859316"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22776"
                           xFract="0.50091943"
                           y3="4.17523"
                           yFract="0.4946955"
                           z3="6.36502"
                           zFract="0.28645455"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14512"
                           xFract="0.25416114"
                           y3="0.00755"
                           yFract="0.00089455"
                           z3="8.39254"
                           zFract="0.37770207"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1101"
                           xFract="0.25001185"
                           y3="0.00353"
                           yFract="0.00041825"
                           z3="4.25335"
                           zFract="0.19141989"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02002"
                           xFract="0.00237204"
                           y3="2.11875"
                           yFract="0.25103673"
                           z3="8.41303"
                           zFract="0.37862421"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1013"
                           xFract="0.24896919"
                           y3="4.21535"
                           yFract="0.49944905"
                           z3="4.20204"
                           zFract="0.18911071"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02599"
                           xFract="-0.00307938"
                           y3="6.34005"
                           yFract="0.75119076"
                           z3="8.43242"
                           zFract="0.37949685"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33479"
                           xFract="0.75056754"
                           y3="-0.00014"
                           yFract="-0.00001659"
                           z3="4.22254"
                           zFract="0.1900333"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.4289"
                           xFract="0.99868483"
                           y3="4.24426"
                           yFract="0.50287441"
                           z3="6.34055"
                           zFract="0.28535329"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24185"
                           xFract="0.50258886"
                           y3="0.00905"
                           yFract="0.00107227"
                           z3="6.37507"
                           zFract="0.28690684"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31475"
                           xFract="0.74819313"
                           y3="6.31879"
                           yFract="0.7486718"
                           z3="6.3891"
                           zFract="0.28753825"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.16646"
                           xFract="0.4936564"
                           y3="2.09367"
                           yFract="0.24806517"
                           z3="8.5707"
                           zFract="0.38572007"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.29378"
                           xFract="0.74570853"
                           y3="2.10022"
                           yFract="0.24884123"
                           z3="6.29799"
                           zFract="0.28343789"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11659"
                           xFract="0.25078081"
                           y3="4.21257"
                           yFract="0.49911967"
                           z3="8.47845"
                           zFract="0.38156841"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1160"
                           xFract="0.2507109"
                           y3="6.30395"
                           yFract="0.74691351"
                           z3="6.37052"
                           zFract="0.28670207"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="8.42647"
                           xFract="0.99839692"
                           y3="2.13848"
                           yFract="0.25337441"
                           z3="4.22306"
                           zFract="0.19005671"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2335"
                           xFract="0.50159953"
                           y3="6.31287"
                           yFract="0.74797038"
                           z3="4.21124"
                           zFract="0.18952475"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31572"
                           xFract="0.74830806"
                           y3="4.28923"
                           yFract="0.50820261"
                           z3="8.45735"
                           zFract="0.38061881"/>
                     <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="0.04002"
                           xFract="0.00474171"
                           y3="2.0265"
                           yFract="0.24010664"
                           z3="6.38144"
                           zFract="0.28719352"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="1.97529"
                           xFract="0.2340391"
                           y3="0.03005"
                           yFract="0.00356043"
                           z3="6.34465"
                           zFract="0.2855378"/>
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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="-0.000141"
                           y3="8.42963"
                           yFract="0.99877133"
                           z3="4.30894"
                           zFract="0.19392169"/>
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                           xFract="0.00090877"
                           y3="0.00538"
                           yFract="0.00063744"
                           z3="8.45527"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24975592"
                           y3="2.10525"
                           yFract="0.2494372"
                           z3="4.26027"
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                           xFract="0.24765166"
                           y3="2.10458"
                           yFract="0.24935782"
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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="0.49311967"
                           y3="2.10188"
                           yFract="0.24903791"
                           z3="6.23898"
                           zFract="0.28078218"/>
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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="0.76944194"
                           y3="0.15512"
                           yFract="0.01837915"
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                           zFract="0.28578398"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50087204"
                           y3="-0.00192"
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                           xFract="0.50316706"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.28089"
                           xFract="0.74418128"
                           y3="2.02913"
                           yFract="0.24041825"
                           z3="9.98771"
                           zFract="0.4494919"/>
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                           x3="6.32633"
                           xFract="0.74956517"
                           y3="4.22163"
                           yFract="0.50019313"
                           z3="4.24191"
                           zFract="0.19090504"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00654"
                           xFract="0.00077488"
                           y3="0.02941"
                           yFract="0.0034846"
                           z3="6.36469"
                           zFract="0.28643969"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22546"
                           xFract="0.50064692"
                           y3="2.11295"
                           yFract="0.25034953"
                           z3="4.21278"
                           zFract="0.18959406"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23446"
                           xFract="0.50171327"
                           y3="6.33826"
                           yFract="0.75097867"
                           z3="8.47344"
                           zFract="0.38134293"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13197"
                           xFract="0.25260308"
                           y3="2.10627"
                           yFract="0.24955806"
                           z3="6.36339"
                           zFract="0.28638119"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.42822"
                           xFract="0.99860427"
                           y3="6.33477"
                           yFract="0.75056517"
                           z3="4.22507"
                           zFract="0.19014716"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3173"
                           xFract="0.74849526"
                           y3="8.37608"
                           yFract="0.99242654"
                           z3="8.42441"
                           zFract="0.37913636"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23328"
                           xFract="0.50157346"
                           y3="4.17143"
                           yFract="0.49424526"
                           z3="6.3609"
                           zFract="0.28626913"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14375"
                           xFract="0.25399882"
                           y3="0.00745"
                           yFract="0.0008827"
                           z3="8.38468"
                           zFract="0.37734833"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10932"
                           xFract="0.24991943"
                           y3="0.00316"
                           yFract="0.00037441"
                           z3="4.25517"
                           zFract="0.1915018"/>
                     <atom elementType="Mg"
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                           x3="0.01457"
                           xFract="0.0017263"
                           y3="2.12284"
                           yFract="0.25152133"
                           z3="8.42806"
                           zFract="0.37930063"/>
                     <atom elementType="Mg"
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                           x3="2.10321"
                           xFract="0.2491955"
                           y3="4.21546"
                           yFract="0.49946209"
                           z3="4.20236"
                           zFract="0.18912511"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02649"
                           xFract="-0.00313863"
                           y3="6.34216"
                           yFract="0.75144076"
                           z3="8.42475"
                           zFract="0.37915167"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a21"
                           x3="6.33463"
                           xFract="0.75054858"
                           y3="-0.00037"
                           yFract="-0.00004384"
                           z3="4.22702"
                           zFract="0.19023492"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.43048"
                           xFract="0.99887204"
                           y3="4.24838"
                           yFract="0.50336256"
                           z3="6.34113"
                           zFract="0.28537939"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.24138"
                           xFract="0.50253318"
                           y3="0.00427"
                           yFract="0.00050592"
                           z3="6.37203"
                           zFract="0.28677003"/>
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                           x3="6.31572"
                           xFract="0.74830806"
                           y3="6.31517"
                           yFract="0.74824289"
                           z3="6.3970"
                           zFract="0.28789379"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.18776"
                           xFract="0.49618009"
                           y3="2.09059"
                           yFract="0.24770024"
                           z3="8.57319"
                           zFract="0.38583213"/>
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                           id="a30"
                           x3="6.29545"
                           xFract="0.7459064"
                           y3="2.09908"
                           yFract="0.24870616"
                           z3="6.31622"
                           zFract="0.28425833"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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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                           y3="4.21436"
                           yFract="0.49933175"
                           z3="8.47368"
                           zFract="0.38135374"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25101659"
                           y3="6.30564"
                           yFract="0.74711374"
                           z3="6.38152"
                           zFract="0.28719712"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
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                           yFract="0.74787559"
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                           yFract="0.50586848"
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                           xFract="0.0000"
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                     <bond atomRefs2="a36 a70" order="S"/>
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                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a40 a80" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.28391"
                           xFract="0.7445391"
                           y3="2.02759"
                           yFract="0.24023578"
                           z3="10.02186"
                           zFract="0.4510288"/>
                     <atom elementType="Ni"
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                           x3="6.32734"
                           xFract="0.74968483"
                           y3="4.22128"
                           yFract="0.50015166"
                           z3="4.24478"
                           zFract="0.1910342"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00486"
                           xFract="0.00057583"
                           y3="0.03055"
                           yFract="0.00361967"
                           z3="6.36522"
                           zFract="0.28646355"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22611"
                           xFract="0.50072393"
                           y3="2.11274"
                           yFract="0.25032464"
                           z3="4.21316"
                           zFract="0.18961116"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23239"
                           xFract="0.50146801"
                           y3="6.33737"
                           yFract="0.75087322"
                           z3="8.47306"
                           zFract="0.38132583"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13169"
                           xFract="0.25256991"
                           y3="2.1067"
                           yFract="0.249609"
                           z3="6.36196"
                           zFract="0.28631683"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.42905"
                           xFract="0.99870261"
                           y3="6.33595"
                           yFract="0.75070498"
                           z3="4.22588"
                           zFract="0.19018362"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31521"
                           xFract="0.74824763"
                           y3="8.37708"
                           yFract="0.99254502"
                           z3="8.42783"
                           zFract="0.37929028"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23535"
                           xFract="0.50181872"
                           y3="4.17006"
                           yFract="0.49408294"
                           z3="6.36034"
                           zFract="0.28624392"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14422"
                           xFract="0.2540545"
                           y3="0.00775"
                           yFract="0.00091825"
                           z3="8.38267"
                           zFract="0.37725788"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10819"
                           xFract="0.24978555"
                           y3="0.00212"
                           yFract="0.00025118"
                           z3="4.25558"
                           zFract="0.19152025"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.01617"
                           xFract="0.00191588"
                           y3="2.12453"
                           yFract="0.25172156"
                           z3="8.43134"
                           zFract="0.37944824"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10331"
                           xFract="0.24920735"
                           y3="4.21648"
                           yFract="0.49958294"
                           z3="4.20237"
                           zFract="0.18912556"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02692"
                           xFract="-0.00318957"
                           y3="6.34236"
                           yFract="0.75146445"
                           z3="8.42235"
                           zFract="0.37904365"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33531"
                           xFract="0.75062915"
                           y3="-0.00008"
                           yFract="-0.00000948"
                           z3="4.2286"
                           zFract="0.19030603"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43082"
                           xFract="0.99891232"
                           y3="4.24951"
                           yFract="0.50349645"
                           z3="6.34123"
                           zFract="0.28538389"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24164"
                           xFract="0.50256398"
                           y3="0.00328"
                           yFract="0.00038863"
                           z3="6.3716"
                           zFract="0.28675068"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31605"
                           xFract="0.74834716"
                           y3="6.31407"
                           yFract="0.74811256"
                           z3="6.39895"
                           zFract="0.28798155"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.19207"
                           xFract="0.49669076"
                           y3="2.09009"
                           yFract="0.247641"
                           z3="8.57384"
                           zFract="0.38586139"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.29508"
                           xFract="0.74586256"
                           y3="2.09834"
                           yFract="0.24861848"
                           z3="6.31981"
                           zFract="0.28441989"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11796"
                           xFract="0.25094313"
                           y3="4.21473"
                           yFract="0.49937559"
                           z3="8.47147"
                           zFract="0.38125428"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11935"
                           xFract="0.25110782"
                           y3="6.3059"
                           yFract="0.74714455"
                           z3="6.38233"
                           zFract="0.28723357"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="8.43033"
                           xFract="0.99885427"
                           y3="2.13765"
                           yFract="0.25327607"
                           z3="4.23237"
                           zFract="0.1904757"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23433"
                           xFract="0.50169787"
                           y3="6.31172"
                           yFract="0.74783412"
                           z3="4.21279"
                           zFract="0.18959451"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31884"
                           xFract="0.74867773"
                           y3="4.26645"
                           yFract="0.50550355"
                           z3="8.46965"
                           zFract="0.38117237"/>
                     <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="0.04358"
                           xFract="0.00516351"
                           y3="2.03208"
                           yFract="0.24076777"
                           z3="6.37937"
                           zFract="0.28710036"/>
                     <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="1.96916"
                           xFract="0.2333128"
                           y3="0.02412"
                           yFract="0.00285782"
                           z3="6.34903"
                           zFract="0.28573492"/>
                     <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="-0.00587"
                           xFract="-0.0006955"
                           y3="8.43544"
                           yFract="0.99945972"
                           z3="4.31328"
                           zFract="0.19411701"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0009"
                           xFract="-0.00010664"
                           y3="0.00219"
                           yFract="0.00025948"
                           z3="8.45926"
                           zFract="0.38070477"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.10576"
                           xFract="0.24949763"
                           y3="2.10571"
                           yFract="0.24949171"
                           z3="4.26991"
                           zFract="0.19216517"/>
                     <atom elementType="O"
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                           x3="2.09235"
                           xFract="0.24790877"
                           y3="2.10754"
                           yFract="0.24970853"
                           z3="8.50755"
                           zFract="0.38287804"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.29166"
                           xFract="0.74545735"
                           y3="2.02574"
                           yFract="0.24001659"
                           z3="10.06892"
                           zFract="0.45314671"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33026"
                           xFract="0.75003081"
                           y3="4.21911"
                           yFract="0.49989455"
                           z3="4.24885"
                           zFract="0.19121737"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00002"
                           xFract="-0.00000237"
                           y3="0.03225"
                           yFract="0.00382109"
                           z3="6.36569"
                           zFract="0.2864847"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22862"
                           xFract="0.50102133"
                           y3="2.11235"
                           yFract="0.25027844"
                           z3="4.21301"
                           zFract="0.18960441"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23078"
                           xFract="0.50127725"
                           y3="6.33471"
                           yFract="0.75055806"
                           z3="8.47084"
                           zFract="0.38122592"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13063"
                           xFract="0.25244431"
                           y3="2.10811"
                           yFract="0.24977607"
                           z3="6.35993"
                           zFract="0.28622547"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43108"
                           xFract="0.99894313"
                           y3="6.33791"
                           yFract="0.7509372"
                           z3="4.22729"
                           zFract="0.19024707"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31192"
                           xFract="0.74785782"
                           y3="8.37618"
                           yFract="0.99243839"
                           z3="8.43382"
                           zFract="0.37955986"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23913"
                           xFract="0.50226659"
                           y3="4.16749"
                           yFract="0.49377844"
                           z3="6.36099"
                           zFract="0.28627318"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14602"
                           xFract="0.25426777"
                           y3="0.00923"
                           yFract="0.0010936"
                           z3="8.38075"
                           zFract="0.37717147"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10517"
                           xFract="0.24942773"
                           y3="-0.00077"
                           yFract="-0.00009123"
                           z3="4.25615"
                           zFract="0.1915459"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02317"
                           xFract="0.00274526"
                           y3="2.12756"
                           yFract="0.25208057"
                           z3="8.43524"
                           zFract="0.37962376"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10266"
                           xFract="0.24913033"
                           y3="4.21946"
                           yFract="0.49993602"
                           z3="4.20245"
                           zFract="0.18912916"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.0283"
                           xFract="-0.00335308"
                           y3="6.34211"
                           yFract="0.75143483"
                           z3="8.41871"
                           zFract="0.37887984"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33715"
                           xFract="0.75084716"
                           y3="0.00109"
                           yFract="0.00012915"
                           z3="4.2314"
                           zFract="0.19043204"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43106"
                           xFract="0.99894076"
                           y3="4.25113"
                           yFract="0.50368839"
                           z3="6.34142"
                           zFract="0.28539244"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2427"
                           xFract="0.50268957"
                           y3="0.00241"
                           yFract="0.00028555"
                           z3="6.37218"
                           zFract="0.28677678"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31661"
                           xFract="0.74841351"
                           y3="6.31221"
                           yFract="0.74789218"
                           z3="6.40134"
                           zFract="0.28808911"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.1960"
                           xFract="0.4971564"
                           y3="2.09005"
                           yFract="0.24763626"
                           z3="8.57535"
                           zFract="0.38592934"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.29298"
                           xFract="0.74561374"
                           y3="2.09676"
                           yFract="0.24843128"
                           z3="6.32299"
                           zFract="0.28456301"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.12067"
                           xFract="0.25126422"
                           y3="4.21464"
                           yFract="0.49936493"
                           z3="8.46678"
                           zFract="0.3810432"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1206"
                           xFract="0.25125592"
                           y3="6.30585"
                           yFract="0.74713863"
                           z3="6.37925"
                           zFract="0.28709496"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="8.42899"
                           xFract="0.9986955"
                           y3="2.13724"
                           yFract="0.25322749"
                           z3="4.23444"
                           zFract="0.19056886"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23283"
                           xFract="0.50152014"
                           y3="6.31096"
                           yFract="0.74774408"
                           z3="4.21175"
                           zFract="0.1895477"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3172"
                           xFract="0.74848341"
                           y3="4.26554"
                           yFract="0.50539573"
                           z3="8.47522"
                           zFract="0.38142304"/>
                     <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="0.04624"
                           xFract="0.00547867"
                           y3="2.03379"
                           yFract="0.24097038"
                           z3="6.38319"
                           zFract="0.28727228"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.96857"
                           xFract="0.23324289"
                           y3="0.02153"
                           yFract="0.00255095"
                           z3="6.35038"
                           zFract="0.28579568"/>
                     <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="-0.00702"
                           xFract="-0.00083175"
                           y3="8.4363"
                           yFract="0.99956161"
                           z3="4.31498"
                           zFract="0.19419352"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0008"
                           xFract="-0.00009479"
                           y3="0.00197"
                           yFract="0.00023341"
                           z3="8.46632"
                           zFract="0.3810225"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24969076"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.24823697"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           xFract="0.74654502"
                           y3="2.02356"
                           yFract="0.23975829"
                           z3="10.12471"
                           zFract="0.45565752"/>
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                           xFract="0.75044076"
                           y3="4.21654"
                           yFract="0.49959005"
                           z3="4.25368"
                           zFract="0.19143474"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.0058"
                           xFract="-0.0006872"
                           y3="0.03428"
                           yFract="0.00406161"
                           z3="6.36624"
                           zFract="0.28650945"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23159"
                           xFract="0.50137322"
                           y3="2.11189"
                           yFract="0.25022393"
                           z3="4.21284"
                           zFract="0.18959676"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22888"
                           xFract="0.50105213"
                           y3="6.33156"
                           yFract="0.75018483"
                           z3="8.4682"
                           zFract="0.38110711"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12939"
                           xFract="0.25229739"
                           y3="2.10978"
                           yFract="0.24997393"
                           z3="6.35754"
                           zFract="0.28611791"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43349"
                           xFract="0.99922867"
                           y3="6.34023"
                           yFract="0.75121209"
                           z3="4.22896"
                           zFract="0.19032223"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.30801"
                           xFract="0.74739455"
                           y3="8.37511"
                           yFract="0.99231161"
                           z3="8.44092"
                           zFract="0.37987939"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24362"
                           xFract="0.50279858"
                           y3="4.16444"
                           yFract="0.49341706"
                           z3="6.36176"
                           zFract="0.28630783"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14816"
                           xFract="0.25452133"
                           y3="0.01099"
                           yFract="0.00130213"
                           z3="8.37847"
                           zFract="0.37706886"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1016"
                           xFract="0.24900474"
                           y3="-0.0042"
                           yFract="-0.00049763"
                           z3="4.25682"
                           zFract="0.19157606"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.03148"
                           xFract="0.00372986"
                           y3="2.13116"
                           yFract="0.25250711"
                           z3="8.43987"
                           zFract="0.37983213"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1019"
                           xFract="0.24904028"
                           y3="4.22299"
                           yFract="0.50035427"
                           z3="4.20255"
                           zFract="0.18913366"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02992"
                           xFract="-0.00354502"
                           y3="6.34181"
                           yFract="0.75139929"
                           z3="8.4144"
                           zFract="0.37868587"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33933"
                           xFract="0.75110545"
                           y3="0.00249"
                           yFract="0.00029502"
                           z3="4.23472"
                           zFract="0.19058146"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="8.43134"
                           xFract="0.99897393"
                           y3="4.25305"
                           yFract="0.50391588"
                           z3="6.34165"
                           zFract="0.28540279"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.24395"
                           xFract="0.50283768"
                           y3="0.00137"
                           yFract="0.00016232"
                           z3="6.37285"
                           zFract="0.28680693"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31727"
                           xFract="0.74849171"
                           y3="6.30999"
                           yFract="0.74762915"
                           z3="6.40416"
                           zFract="0.28821602"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20066"
                           xFract="0.49770853"
                           y3="2.08999"
                           yFract="0.24762915"
                           z3="8.57714"
                           zFract="0.3860099"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.29048"
                           xFract="0.74531754"
                           y3="2.0949"
                           yFract="0.2482109"
                           z3="6.32676"
                           zFract="0.28473267"/>
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                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.12387"
                           xFract="0.25164336"
                           y3="4.21453"
                           yFract="0.4993519"
                           z3="8.46123"
                           zFract="0.38079343"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12207"
                           xFract="0.25143009"
                           y3="6.30579"
                           yFract="0.74713152"
                           z3="6.37561"
                           zFract="0.28693114"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="8.42739"
                           xFract="0.99850592"
                           y3="2.13675"
                           yFract="0.25316943"
                           z3="4.2369"
                           zFract="0.19067957"/>
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                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.23106"
                           xFract="0.50131043"
                           y3="6.31007"
                           yFract="0.74763863"
                           z3="4.21052"
                           zFract="0.18949235"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31525"
                           xFract="0.74825237"
                           y3="4.26446"
                           yFract="0.50526777"
                           z3="8.48182"
                           zFract="0.38172007"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.04939"
                           xFract="0.0058519"
                           y3="2.03581"
                           yFract="0.24120972"
                           z3="6.3877"
                           zFract="0.28747525"/>
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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="1.96786"
                           xFract="0.23315877"
                           y3="0.01845"
                           yFract="0.00218602"
                           z3="6.35198"
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                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.2964"
                           xFract="0.74601896"
                           y3="2.02496"
                           yFract="0.23992417"
                           z3="10.09515"
                           zFract="0.45432718"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33202"
                           xFract="0.75023934"
                           y3="4.2174"
                           yFract="0.49969194"
                           z3="4.24992"
                           zFract="0.19126553"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00173"
                           xFract="-0.00020498"
                           y3="0.03315"
                           yFract="0.00392773"
                           z3="6.36713"
                           zFract="0.2865495"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23007"
                           xFract="0.50119313"
                           y3="2.11203"
                           yFract="0.25024052"
                           z3="4.21264"
                           zFract="0.18958776"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23054"
                           xFract="0.50124882"
                           y3="6.3331"
                           yFract="0.7503673"
                           z3="8.46894"
                           zFract="0.38114041"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12972"
                           xFract="0.25233649"
                           y3="2.10885"
                           yFract="0.24986374"
                           z3="6.35973"
                           zFract="0.28621647"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43161"
                           xFract="0.99900592"
                           y3="6.33849"
                           yFract="0.75100592"
                           z3="4.2277"
                           zFract="0.19026553"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31094"
                           xFract="0.74774171"
                           y3="8.37607"
                           yFract="0.99242536"
                           z3="8.4377"
                           zFract="0.37973447"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24066"
                           xFract="0.50244787"
                           y3="4.16622"
                           yFract="0.49362796"
                           z3="6.36237"
                           zFract="0.28633528"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14684"
                           xFract="0.25436493"
                           y3="0.01034"
                           yFract="0.00122512"
                           z3="8.38125"
                           zFract="0.37719397"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10356"
                           xFract="0.24923697"
                           y3="-0.00207"
                           yFract="-0.00024526"
                           z3="4.25649"
                           zFract="0.19156121"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02681"
                           xFract="0.00317654"
                           y3="2.12869"
                           yFract="0.25221445"
                           z3="8.43769"
                           zFract="0.37973402"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10212"
                           xFract="0.24906635"
                           y3="4.22095"
                           yFract="0.50011256"
                           z3="4.20269"
                           zFract="0.18913996"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.0288"
                           xFract="-0.00341232"
                           y3="6.34179"
                           yFract="0.75139692"
                           z3="8.41772"
                           zFract="0.37883528"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3379"
                           xFract="0.75093602"
                           y3="0.00188"
                           yFract="0.00022275"
                           z3="4.23251"
                           zFract="0.190482"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43084"
                           xFract="0.99891469"
                           y3="4.25164"
                           yFract="0.50374882"
                           z3="6.34195"
                           zFract="0.28541629"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24335"
                           xFract="0.50276659"
                           y3="0.00243"
                           yFract="0.00028791"
                           z3="6.3734"
                           zFract="0.28683168"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31684"
                           xFract="0.74844076"
                           y3="6.31126"
                           yFract="0.74777962"
                           z3="6.40145"
                           zFract="0.28809406"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.19682"
                           xFract="0.49725355"
                           y3="2.09037"
                           yFract="0.24767417"
                           z3="8.57703"
                           zFract="0.38600495"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.29117"
                           xFract="0.74539929"
                           y3="2.09623"
                           yFract="0.24836848"
                           z3="6.32374"
                           zFract="0.28459676"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1223"
                           xFract="0.25145735"
                           y3="4.21436"
                           yFract="0.49933175"
                           z3="8.46455"
                           zFract="0.38094284"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12101"
                           xFract="0.2513045"
                           y3="6.30577"
                           yFract="0.74712915"
                           z3="6.37605"
                           zFract="0.28695095"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="8.42752"
                           xFract="0.99852133"
                           y3="2.13733"
                           yFract="0.25323815"
                           z3="4.23467"
                           zFract="0.19057921"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2321"
                           xFract="0.50143365"
                           y3="6.31055"
                           yFract="0.7476955"
                           z3="4.21068"
                           zFract="0.18949955"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31559"
                           xFract="0.74829265"
                           y3="4.26614"
                           yFract="0.50546682"
                           z3="8.47929"
                           zFract="0.38160621"/>
                     <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="0.0481"
                           xFract="0.00569905"
                           y3="2.03438"
                           yFract="0.24104028"
                           z3="6.3860"
                           zFract="0.28739874"/>
                     <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="1.96828"
                           xFract="0.23320853"
                           y3="0.02035"
                           yFract="0.00241114"
                           z3="6.3500"
                           zFract="0.28577858"/>
                     <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="-0.00742"
                           xFract="-0.00087915"
                           y3="8.43639"
                           yFract="0.99957227"
                           z3="4.31559"
                           zFract="0.19422097"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00014"
                           xFract="-0.00001659"
                           y3="0.00244"
                           yFract="0.0002891"
                           z3="8.47022"
                           zFract="0.38119802"/>
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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="0.24983768"
                           y3="2.10607"
                           yFract="0.24953436"
                           z3="4.27253"
                           zFract="0.19228308"/>
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                           xFract="0.24696564"
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                           yFract="0.24996682"
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                           zFract="0.38275113"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49182346"
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                           yFract="0.24813981"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.28673582"/>
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                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.74713626"
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                           xFract="0.75790047"
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                           yFract="0.24553436"
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                           xFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.7670391"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25237559"
                           y3="4.18525"
                           yFract="0.4958827"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.99851185"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.36">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.74645853"
                           y3="2.02512"
                           yFract="0.23994313"
                           z3="10.11008"
                           zFract="0.4549991"/>
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                           xFract="0.75039573"
                           y3="4.21519"
                           yFract="0.49943009"
                           z3="4.24763"
                           zFract="0.19116247"/>
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                           x3="-0.00024"
                           xFract="-0.00002844"
                           y3="0.03353"
                           yFract="0.00397275"
                           z3="6.37081"
                           zFract="0.28671512"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.23105"
                           xFract="0.50130924"
                           y3="2.11159"
                           yFract="0.25018839"
                           z3="4.21171"
                           zFract="0.1895459"/>
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                           y3="6.33185"
                           yFract="0.75021919"
                           z3="8.46627"
                           zFract="0.38102025"/>
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                           x3="2.12839"
                           xFract="0.25217891"
                           y3="2.10916"
                           yFract="0.24990047"
                           z3="6.36184"
                           zFract="0.28631143"/>
                     <atom elementType="Ni"
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                           x3="8.43044"
                           xFract="0.9988673"
                           y3="6.33756"
                           yFract="0.75089573"
                           z3="4.22703"
                           zFract="0.19023537"/>
                     <atom elementType="Ni"
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                           x3="6.31247"
                           xFract="0.74792299"
                           y3="8.37695"
                           yFract="0.99252962"
                           z3="8.44124"
                           zFract="0.37989379"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24011"
                           xFract="0.5023827"
                           y3="4.16591"
                           yFract="0.49359123"
                           z3="6.36561"
                           zFract="0.2864811"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14683"
                           xFract="0.25436374"
                           y3="0.01166"
                           yFract="0.00138152"
                           z3="8.38534"
                           zFract="0.37737804"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1028"
                           xFract="0.24914692"
                           y3="-0.00204"
                           yFract="-0.00024171"
                           z3="4.25675"
                           zFract="0.19157291"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02823"
                           xFract="0.00334479"
                           y3="2.12797"
                           yFract="0.25212915"
                           z3="8.43977"
                           zFract="0.37982763"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10136"
                           xFract="0.2489763"
                           y3="4.2214"
                           yFract="0.50016588"
                           z3="4.20328"
                           zFract="0.18916652"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02846"
                           xFract="-0.00337204"
                           y3="6.3412"
                           yFract="0.75132701"
                           z3="8.41969"
                           zFract="0.37892394"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.33764"
                           xFract="0.75090521"
                           y3="0.00263"
                           yFract="0.00031161"
                           z3="4.23205"
                           zFract="0.1904613"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99879858"
                           y3="4.25096"
                           yFract="0.50366825"
                           z3="6.34327"
                           zFract="0.2854757"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.5028282"
                           y3="0.00366"
                           yFract="0.00043365"
                           z3="6.37629"
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                           xFract="0.74843246"
                           y3="6.31095"
                           yFract="0.74774289"
                           z3="6.39855"
                           zFract="0.28796355"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.19397"
                           xFract="0.49691588"
                           y3="2.09141"
                           yFract="0.24779739"
                           z3="8.58002"
                           zFract="0.38613951"/>
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                           id="a30"
                           x3="6.2886"
                           xFract="0.74509479"
                           y3="2.09676"
                           yFract="0.24843128"
                           z3="6.32168"
                           zFract="0.28450405"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25160545"
                           y3="4.21364"
                           yFract="0.49924645"
                           z3="8.46419"
                           zFract="0.38092664"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25125118"
                           y3="6.30562"
                           yFract="0.74711137"
                           z3="6.37059"
                           zFract="0.28670522"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a24 a74" order="S"/>
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                     <bond atomRefs2="a26 a73" order="S"/>
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                     <bond atomRefs2="a31 a42" order="S"/>
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                     <bond atomRefs2="a33 a49" order="S"/>
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                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a81" order="S"/>
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                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.30222"
                           xFract="0.74670853"
                           y3="2.02521"
                           yFract="0.23995379"
                           z3="10.11857"
                           zFract="0.45538119"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33409"
                           xFract="0.7504846"
                           y3="4.21394"
                           yFract="0.49928199"
                           z3="4.24632"
                           zFract="0.19110351"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0006"
                           xFract="0.00007109"
                           y3="0.03374"
                           yFract="0.00399763"
                           z3="6.37291"
                           zFract="0.28680963"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2316"
                           xFract="0.50137441"
                           y3="2.11134"
                           yFract="0.25015877"
                           z3="4.21118"
                           zFract="0.18952205"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23281"
                           xFract="0.50151777"
                           y3="6.33114"
                           yFract="0.75013507"
                           z3="8.46476"
                           zFract="0.3809523"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12763"
                           xFract="0.25208886"
                           y3="2.10933"
                           yFract="0.24992062"
                           z3="6.36304"
                           zFract="0.28636544"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.42978"
                           xFract="0.9987891"
                           y3="6.33703"
                           yFract="0.75083294"
                           z3="4.22665"
                           zFract="0.19021827"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31333"
                           xFract="0.74802488"
                           y3="8.37745"
                           yFract="0.99258886"
                           z3="8.44324"
                           zFract="0.3799838"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2398"
                           xFract="0.50234597"
                           y3="4.16573"
                           yFract="0.49356991"
                           z3="6.36745"
                           zFract="0.28656391"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14682"
                           xFract="0.25436256"
                           y3="0.01242"
                           yFract="0.00147156"
                           z3="8.38766"
                           zFract="0.37748245"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10238"
                           xFract="0.24909716"
                           y3="-0.00203"
                           yFract="-0.00024052"
                           z3="4.2569"
                           zFract="0.19157966"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02903"
                           xFract="0.00343957"
                           y3="2.12756"
                           yFract="0.25208057"
                           z3="8.44095"
                           zFract="0.37988074"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10093"
                           xFract="0.24892536"
                           y3="4.22165"
                           yFract="0.5001955"
                           z3="4.20361"
                           zFract="0.18918137"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02826"
                           xFract="-0.00334834"
                           y3="6.34086"
                           yFract="0.75128673"
                           z3="8.42081"
                           zFract="0.37897435"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3375"
                           xFract="0.75088863"
                           y3="0.00305"
                           yFract="0.00036137"
                           z3="4.23178"
                           zFract="0.19044914"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.4293"
                           xFract="0.99873223"
                           y3="4.25058"
                           yFract="0.50362322"
                           z3="6.34402"
                           zFract="0.28550945"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24417"
                           xFract="0.50286374"
                           y3="0.00437"
                           yFract="0.00051777"
                           z3="6.37794"
                           zFract="0.287036"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31673"
                           xFract="0.74842773"
                           y3="6.31078"
                           yFract="0.74772275"
                           z3="6.3969"
                           zFract="0.28788929"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.19234"
                           xFract="0.49672275"
                           y3="2.09201"
                           yFract="0.24786848"
                           z3="8.58172"
                           zFract="0.38621602"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.28714"
                           xFract="0.7449218"
                           y3="2.09706"
                           yFract="0.24846682"
                           z3="6.32052"
                           zFract="0.28445185"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.12426"
                           xFract="0.25168957"
                           y3="4.21323"
                           yFract="0.49919787"
                           z3="8.46398"
                           zFract="0.38091719"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1203"
                           xFract="0.25122038"
                           y3="6.30553"
                           yFract="0.74710071"
                           z3="6.36749"
                           zFract="0.28656571"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="8.42349"
                           xFract="0.99804384"
                           y3="2.13866"
                           yFract="0.25339573"
                           z3="4.23131"
                           zFract="0.19042799"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23185"
                           xFract="0.50140403"
                           y3="6.31023"
                           yFract="0.74765758"
                           z3="4.20786"
                           zFract="0.18937264"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31156"
                           xFract="0.74781517"
                           y3="4.2709"
                           yFract="0.50603081"
                           z3="8.48664"
                           zFract="0.38193699"/>
                     <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="0.05119"
                           xFract="0.00606517"
                           y3="2.03356"
                           yFract="0.24094313"
                           z3="6.39113"
                           zFract="0.28762961"/>
                     <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="1.96818"
                           xFract="0.23319668"
                           y3="0.02034"
                           yFract="0.00240995"
                           z3="6.34531"
                           zFract="0.28556751"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.00080569"
                           y3="8.43498"
                           yFract="0.99940521"
                           z3="4.31485"
                           zFract="0.19418767"/>
                     <atom elementType="O"
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                           xFract="0.00032346"
                           y3="0.0051"
                           yFract="0.00060427"
                           z3="8.47358"
                           zFract="0.38134923"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2501173"
                           y3="2.10599"
                           yFract="0.24952488"
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                           xFract="0.24648341"
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                           z3="8.50568"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.4915"
                           y3="2.0940"
                           yFract="0.24810427"
                           z3="6.25126"
                           zFract="0.28133483"/>
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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="0.76868365"
                           y3="0.18609"
                           yFract="0.02204858"
                           z3="6.3724"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50082583"
                           y3="0.00069"
                           yFract="0.00008175"
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                           xFract="0.50229502"
                           y3="-0.00151"
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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="6.3039"
                           xFract="0.74690758"
                           y3="2.11432"
                           yFract="0.25051185"
                           z3="4.09351"
                           zFract="0.18422637"/>
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                           x3="6.40867"
                           xFract="0.75932109"
                           y3="2.07182"
                           yFract="0.2454763"
                           z3="9.14047"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a70" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a40 a77" order="S"/>
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                  </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>
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                           id="a1"
                           x3="6.30814"
                           xFract="0.74740995"
                           y3="2.02619"
                           yFract="0.24006991"
                           z3="10.12333"
                           zFract="0.45559541"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33433"
                           xFract="0.75051303"
                           y3="4.21246"
                           yFract="0.49910664"
                           z3="4.24423"
                           zFract="0.19100945"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0016"
                           xFract="0.00018957"
                           y3="0.03359"
                           yFract="0.00397986"
                           z3="6.37518"
                           zFract="0.28691179"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23097"
                           xFract="0.50129976"
                           y3="2.11114"
                           yFract="0.25013507"
                           z3="4.21123"
                           zFract="0.1895243"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23269"
                           xFract="0.50150355"
                           y3="6.33077"
                           yFract="0.75009123"
                           z3="8.46206"
                           zFract="0.38083078"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12646"
                           xFract="0.25195024"
                           y3="2.10931"
                           yFract="0.24991825"
                           z3="6.36436"
                           zFract="0.28642484"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.42844"
                           xFract="0.99863033"
                           y3="6.33658"
                           yFract="0.75077962"
                           z3="4.22619"
                           zFract="0.19019757"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31556"
                           xFract="0.7482891"
                           y3="8.38015"
                           yFract="0.99290877"
                           z3="8.44711"
                           zFract="0.38015797"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23858"
                           xFract="0.50220142"
                           y3="4.16575"
                           yFract="0.49357227"
                           z3="6.37001"
                           zFract="0.28667912"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14624"
                           xFract="0.25429384"
                           y3="0.01208"
                           yFract="0.00143128"
                           z3="8.39143"
                           zFract="0.37765212"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1019"
                           xFract="0.24904028"
                           y3="-0.00091"
                           yFract="-0.00010782"
                           z3="4.25668"
                           zFract="0.19156976"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02802"
                           xFract="0.00331991"
                           y3="2.12734"
                           yFract="0.2520545"
                           z3="8.44485"
                           zFract="0.38005626"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10084"
                           xFract="0.24891469"
                           y3="4.22105"
                           yFract="0.50012441"
                           z3="4.20406"
                           zFract="0.18920162"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02655"
                           xFract="-0.00314573"
                           y3="6.33988"
                           yFract="0.75117062"
                           z3="8.42312"
                           zFract="0.37907831"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33709"
                           xFract="0.75084005"
                           y3="0.00331"
                           yFract="0.00039218"
                           z3="4.23142"
                           zFract="0.19043294"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42761"
                           xFract="0.99853199"
                           y3="4.24935"
                           yFract="0.50347749"
                           z3="6.34669"
                           zFract="0.28562961"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24436"
                           xFract="0.50288626"
                           y3="0.00593"
                           yFract="0.00070261"
                           z3="6.38069"
                           zFract="0.28715977"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31678"
                           xFract="0.74843365"
                           y3="6.31068"
                           yFract="0.7477109"
                           z3="6.39286"
                           zFract="0.28770747"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.1892"
                           xFract="0.49635071"
                           y3="2.09229"
                           yFract="0.24790166"
                           z3="8.58607"
                           zFract="0.38641179"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.28469"
                           xFract="0.74463152"
                           y3="2.09639"
                           yFract="0.24838744"
                           z3="6.31913"
                           zFract="0.28438929"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.12419"
                           xFract="0.25168128"
                           y3="4.21387"
                           yFract="0.4992737"
                           z3="8.46454"
                           zFract="0.38094239"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11897"
                           xFract="0.2510628"
                           y3="6.30589"
                           yFract="0.74714336"
                           z3="6.36312"
                           zFract="0.28636904"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="8.42193"
                           xFract="0.997859"
                           y3="2.13911"
                           yFract="0.25344905"
                           z3="4.22953"
                           zFract="0.19034788"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23206"
                           xFract="0.50142891"
                           y3="6.3100"
                           yFract="0.74763033"
                           z3="4.20625"
                           zFract="0.18930018"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31123"
                           xFract="0.74777607"
                           y3="4.27295"
                           yFract="0.5062737"
                           z3="8.49239"
                           zFract="0.38219577"/>
                     <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="0.0531"
                           xFract="0.00629147"
                           y3="2.03259"
                           yFract="0.2408282"
                           z3="6.39349"
                           zFract="0.28773582"/>
                     <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="1.96886"
                           xFract="0.23327725"
                           y3="0.02137"
                           yFract="0.00253199"
                           z3="6.3447"
                           zFract="0.28554005"/>
                     <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="-0.00675"
                           xFract="-0.00079976"
                           y3="8.43451"
                           yFract="0.99934953"
                           z3="4.31463"
                           zFract="0.19417777"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00458"
                           xFract="0.00054265"
                           y3="0.00598"
                           yFract="0.00070853"
                           z3="8.47562"
                           zFract="0.38144104"/>
                     <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="2.11151"
                           xFract="0.25017891"
                           y3="2.10624"
                           yFract="0.2495545"
                           z3="4.26709"
                           zFract="0.19203825"/>
                     <atom elementType="O"
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                           x3="2.07898"
                           xFract="0.24632464"
                           y3="2.11027"
                           yFract="0.25003199"
                           z3="8.50746"
                           zFract="0.38287399"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.14568"
                           xFract="0.49119431"
                           y3="2.09407"
                           yFract="0.24811256"
                           z3="6.25308"
                           zFract="0.28141674"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.32206"
                           xFract="0.74905924"
                           y3="2.02849"
                           yFract="0.24034242"
                           z3="10.1410"
                           zFract="0.45639064"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33246"
                           xFract="0.75029147"
                           y3="4.21108"
                           yFract="0.49894313"
                           z3="4.24117"
                           zFract="0.19087174"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00175"
                           xFract="0.00020735"
                           y3="0.03194"
                           yFract="0.00378436"
                           z3="6.37578"
                           zFract="0.28693879"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22617"
                           xFract="0.50073104"
                           y3="2.11128"
                           yFract="0.25015166"
                           z3="4.21368"
                           zFract="0.18963456"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22898"
                           xFract="0.50106398"
                           y3="6.33193"
                           yFract="0.75022867"
                           z3="8.45676"
                           zFract="0.38059226"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12454"
                           xFract="0.25172275"
                           y3="2.10858"
                           yFract="0.24983175"
                           z3="6.36485"
                           zFract="0.28644689"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.42614"
                           xFract="0.99835782"
                           y3="6.33708"
                           yFract="0.75083886"
                           z3="4.22611"
                           zFract="0.19019397"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32103"
                           xFract="0.7489372"
                           y3="8.3893"
                           yFract="0.99399289"
                           z3="8.45592"
                           zFract="0.38055446"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23504"
                           xFract="0.50178199"
                           y3="4.16647"
                           yFract="0.49365758"
                           z3="6.37332"
                           zFract="0.28682808"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14381"
                           xFract="0.25400592"
                           y3="0.00764"
                           yFract="0.00090521"
                           z3="8.3976"
                           zFract="0.37792979"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10149"
                           xFract="0.24899171"
                           y3="0.00349"
                           yFract="0.00041351"
                           z3="4.25516"
                           zFract="0.19150135"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02079"
                           xFract="0.00246327"
                           y3="2.12814"
                           yFract="0.25214929"
                           z3="8.45699"
                           zFract="0.38060261"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10217"
                           xFract="0.24907227"
                           y3="4.21777"
                           yFract="0.49973578"
                           z3="4.20453"
                           zFract="0.18922277"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02036"
                           xFract="-0.00241232"
                           y3="6.33726"
                           yFract="0.75086019"
                           z3="8.42791"
                           zFract="0.37929388"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33607"
                           xFract="0.75071919"
                           y3="0.00277"
                           yFract="0.0003282"
                           z3="4.23119"
                           zFract="0.19042259"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42267"
                           xFract="0.99794668"
                           y3="4.24574"
                           yFract="0.50304976"
                           z3="6.35492"
                           zFract="0.2860"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24399"
                           xFract="0.50284242"
                           y3="0.00953"
                           yFract="0.00112915"
                           z3="6.38563"
                           zFract="0.28738209"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3172"
                           xFract="0.74848341"
                           y3="6.31085"
                           yFract="0.74773104"
                           z3="6.38301"
                           zFract="0.28726418"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18281"
                           xFract="0.4955936"
                           y3="2.09093"
                           yFract="0.24774052"
                           z3="8.59799"
                           zFract="0.38694824"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.28016"
                           xFract="0.74409479"
                           y3="2.09273"
                           yFract="0.24795379"
                           z3="6.31845"
                           zFract="0.28435869"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1211"
                           xFract="0.25131517"
                           y3="4.21817"
                           yFract="0.49978318"
                           z3="8.46746"
                           zFract="0.38107381"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11443"
                           xFract="0.25052488"
                           y3="6.30778"
                           yFract="0.7473673"
                           z3="6.35714"
                           zFract="0.28609991"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="8.42129"
                           xFract="0.99778318"
                           y3="2.13902"
                           yFract="0.25343839"
                           z3="4.22733"
                           zFract="0.19024887"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2331"
                           xFract="0.50155213"
                           y3="6.30951"
                           yFract="0.74757227"
                           z3="4.20369"
                           zFract="0.18918497"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3156"
                           xFract="0.74829384"
                           y3="4.27447"
                           yFract="0.50645379"
                           z3="8.50626"
                           zFract="0.38281998"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.05683"
                           xFract="0.00673341"
                           y3="2.02972"
                           yFract="0.24048815"
                           z3="6.3963"
                           zFract="0.28786229"/>
                     <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="1.97193"
                           xFract="0.233641"
                           y3="0.02569"
                           yFract="0.00304384"
                           z3="6.34916"
                           zFract="0.28574077"/>
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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="-0.00764"
                           xFract="-0.00090521"
                           y3="8.43463"
                           yFract="0.99936374"
                           z3="4.3149"
                           zFract="0.19418992"/>
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                           id="a48"
                           x3="0.00802"
                           xFract="0.00095024"
                           y3="0.00563"
                           yFract="0.00066706"
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                           zFract="0.38161791"/>
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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.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>
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                  <atomArray>
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                           xFract="0.74864336"
                           y3="2.02791"
                           yFract="0.2402737"
                           z3="10.13654"
                           zFract="0.45618992"/>
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                           xFract="0.75034716"
                           y3="4.21143"
                           yFract="0.4989846"
                           z3="4.24194"
                           zFract="0.19090639"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00171"
                           xFract="0.00020261"
                           y3="0.03235"
                           yFract="0.00383294"
                           z3="6.37562"
                           zFract="0.28693159"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22738"
                           xFract="0.50087441"
                           y3="2.11125"
                           yFract="0.2501481"
                           z3="4.21306"
                           zFract="0.18960666"/>
                     <atom elementType="Ni"
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                           x3="4.22992"
                           xFract="0.50117536"
                           y3="6.33164"
                           yFract="0.75019431"
                           z3="8.4581"
                           zFract="0.38065257"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12502"
                           xFract="0.25177962"
                           y3="2.10876"
                           yFract="0.24985308"
                           z3="6.36473"
                           zFract="0.28644149"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.42672"
                           xFract="0.99842654"
                           y3="6.33696"
                           yFract="0.75082464"
                           z3="4.22613"
                           zFract="0.19019487"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31965"
                           xFract="0.7487737"
                           y3="8.3870"
                           yFract="0.99372038"
                           z3="8.45369"
                           zFract="0.3804541"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23594"
                           xFract="0.50188863"
                           y3="4.16629"
                           yFract="0.49363626"
                           z3="6.37248"
                           zFract="0.28679028"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14443"
                           xFract="0.25407938"
                           y3="0.00876"
                           yFract="0.00103791"
                           z3="8.39605"
                           zFract="0.37786004"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10159"
                           xFract="0.24900355"
                           y3="0.00238"
                           yFract="0.00028199"
                           z3="4.25554"
                           zFract="0.19151845"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02261"
                           xFract="0.00267891"
                           y3="2.12794"
                           yFract="0.25212559"
                           z3="8.45393"
                           zFract="0.3804649"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10183"
                           xFract="0.24903199"
                           y3="4.2186"
                           yFract="0.49983412"
                           z3="4.20441"
                           zFract="0.18921737"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02192"
                           xFract="-0.00259716"
                           y3="6.33792"
                           yFract="0.75093839"
                           z3="8.4267"
                           zFract="0.37923942"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33633"
                           xFract="0.75075"
                           y3="0.00291"
                           yFract="0.00034479"
                           z3="4.23125"
                           zFract="0.19042529"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="8.42392"
                           xFract="0.99809479"
                           y3="4.24665"
                           yFract="0.50315758"
                           z3="6.35285"
                           zFract="0.28590684"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.24409"
                           xFract="0.50285427"
                           y3="0.00862"
                           yFract="0.00102133"
                           z3="6.38438"
                           zFract="0.28732583"/>
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                           id="a26"
                           x3="6.31709"
                           xFract="0.74847038"
                           y3="6.3108"
                           yFract="0.74772512"
                           z3="6.3855"
                           zFract="0.28737624"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18442"
                           xFract="0.49578436"
                           y3="2.09128"
                           yFract="0.24778199"
                           z3="8.59499"
                           zFract="0.38681323"/>
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                           id="a30"
                           x3="6.2813"
                           xFract="0.74422986"
                           y3="2.09365"
                           yFract="0.2480628"
                           z3="6.31862"
                           zFract="0.28436634"/>
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                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.12188"
                           xFract="0.25140758"
                           y3="4.21709"
                           yFract="0.49965521"
                           z3="8.46672"
                           zFract="0.3810405"/>
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                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.11557"
                           xFract="0.25065995"
                           y3="6.30731"
                           yFract="0.74731161"
                           z3="6.35865"
                           zFract="0.28616787"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99780213"
                           y3="2.13904"
                           yFract="0.25344076"
                           z3="4.22788"
                           zFract="0.19027363"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.23284"
                           xFract="0.50152133"
                           y3="6.30964"
                           yFract="0.74758768"
                           z3="4.20433"
                           zFract="0.18921377"/>
                     <atom elementType="Zn"
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                           x3="6.3145"
                           xFract="0.74816351"
                           y3="4.27409"
                           yFract="0.50640877"
                           z3="8.50277"
                           zFract="0.38266292"/>
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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="0.05589"
                           xFract="0.00662204"
                           y3="2.03045"
                           yFract="0.24057464"
                           z3="6.3956"
                           zFract="0.28783078"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="1.97116"
                           xFract="0.23354976"
                           y3="0.0246"
                           yFract="0.00291469"
                           z3="6.34804"
                           zFract="0.28569037"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">0.000 0.001 -0.003 0.006 -0.000 0.005 -0.001 -0.000 0.004 -0.001 0.007 -0.001 0.002 0.000 -0.000 0.001 0.003 0.004 0.001 0.001 0.002 -0.006 -0.003 -0.004 -0.004 -0.003 -0.004 -0.006 0.007 -0.004 -0.004 -0.002 0.004 -0.001 0.014 0.006 -0.004 0.009 -0.007 0.010 0.004 0.004 -0.000 0.012 0.003 0.006 0.002 0.001 0.004 0.009 0.004 0.008 0.008 0.004 0.003 0.008 0.005 0.009 0.008 0.013 0.004 0.010 0.005 0.006 0.005 0.007 0.011 0.001 0.012 0.009 0.003 0.006 0.010 0.014 0.006 0.010 0.011 0.003 0.008 0.010 0.010</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.001 0.001 0.008 -0.001 0.009 -0.003 -0.001 0.009 -0.002 0.010 0.003 0.002 0.001 0.000 0.002 0.003 0.005 0.003 0.003 0.003 -0.004 -0.001 -0.003 -0.004 -0.003 -0.002 -0.002 0.006 0.006 -0.003 0.006 0.009 0.000 0.012 0.008 -0.001 0.010 0.004 0.014 0.008 0.135 -0.007 0.204 0.046 0.100 0.072 0.011 0.070 0.116 0.049 0.159 0.098 0.116 0.060 0.123 0.111 0.126 0.129 0.241 0.018 0.199 0.081 0.149 0.075 0.114 0.200 0.020 0.197 0.110 0.050 0.133 0.154 0.275 0.051 0.195 0.169 0.029 0.125 0.163 0.162</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.553 -0.511 1.497 1.502 1.368 1.194 1.536 1.439 1.523 1.498 0.002 0.001 0.000 -0.000 0.000 0.001 0.001 0.001 0.001 0.001 0.534 0.275 0.611 0.394 0.260 0.555 0.518 -0.207 -0.179 0.429 0.024 0.021 0.001 0.010 0.011 0.003 0.013 0.028 0.019 0.007 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 1.556 -0.512 1.510 1.500 1.382 1.190 1.535 1.452 1.520 1.515 0.003 0.005 0.001 -0.000 0.003 0.007 0.010 0.005 0.005 0.006 0.524 0.271 0.605 0.386 0.254 0.549 0.509 -0.193 -0.177 0.422 0.027 0.034 0.000 0.036 0.026 -0.002 0.033 0.025 0.042 0.019 0.138 -0.007 0.216 0.049 0.107 0.074 0.012 0.074 0.125 0.052 0.167 0.106 0.120 0.062 0.131 0.117 0.135 0.137 0.254 0.022 0.209 0.085 0.156 0.081 0.121 0.211 0.021 0.209 0.119 0.053 0.139 0.164 0.289 0.057 0.206 0.180 0.032 0.133 0.174 0.173</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.303</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.744</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">15.935</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">20.982</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.40406995</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.38965289</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.39686142</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.8180</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1057680E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="6.32084"
                        xFract="0.74891469"
                        y3="2.02828"
                        yFract="0.24031754"
                        z3="10.13667"
                        zFract="0.45619577"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.33254"
                        xFract="0.75030095"
                        y3="4.21152"
                        yFract="0.49899526"
                        z3="4.24308"
                        zFract="0.1909577"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00195"
                        xFract="0.00023104"
                        y3="0.0327"
                        yFract="0.00387441"
                        z3="6.37544"
                        zFract="0.28692349"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.22684"
                        xFract="0.50081043"
                        y3="2.11131"
                        yFract="0.25015521"
                        z3="4.21388"
                        zFract="0.18964356"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.22994"
                        xFract="0.50117773"
                        y3="6.33204"
                        yFract="0.75024171"
                        z3="8.45826"
                        zFract="0.38065977"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.12461"
                        xFract="0.25173104"
                        y3="2.10876"
                        yFract="0.24985308"
                        z3="6.36515"
                        zFract="0.2864604"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="8.42735"
                        xFract="0.99850118"
                        y3="6.3370"
                        yFract="0.75082938"
                        z3="4.2263"
                        zFract="0.19020252"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.31981"
                        xFract="0.74879265"
                        y3="8.38724"
                        yFract="0.99374882"
                        z3="8.45436"
                        zFract="0.38048425"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.23591"
                        xFract="0.50188507"
                        y3="4.16653"
                        yFract="0.49366469"
                        z3="6.37263"
                        zFract="0.28679703"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.14419"
                        xFract="0.25405095"
                        y3="0.00833"
                        yFract="0.00098697"
                        z3="8.39584"
                        zFract="0.37785059"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.10187"
                        xFract="0.24903673"
                        y3="0.00258"
                        yFract="0.00030569"
                        z3="4.25548"
                        zFract="0.19151575"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.02291"
                        xFract="0.00271445"
                        y3="2.12767"
                        yFract="0.2520936"
                        z3="8.45491"
                        zFract="0.380509"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.10192"
                        xFract="0.24904265"
                        y3="4.21846"
                        yFract="0.49981754"
                        z3="4.20413"
                        zFract="0.18920477"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="-0.0217"
                        xFract="-0.00257109"
                        y3="6.33827"
                        yFract="0.75097986"
                        z3="8.42644"
                        zFract="0.37922772"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="6.33614"
                        xFract="0.75072749"
                        y3="0.00284"
                        yFract="0.00033649"
                        z3="4.23156"
                        zFract="0.19043924"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.42325"
                        xFract="0.9980154"
                        y3="4.24595"
                        yFract="0.50307464"
                        z3="6.35345"
                        zFract="0.28593384"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.24392"
                        xFract="0.50283412"
                        y3="0.00884"
                        yFract="0.00104739"
                        z3="6.38461"
                        zFract="0.28733618"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.31706"
                        xFract="0.74846682"
                        y3="6.31083"
                        yFract="0.74772867"
                        z3="6.38578"
                        zFract="0.28738884"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.18419"
                        xFract="0.49575711"
                        y3="2.09063"
                        yFract="0.24770498"
                        z3="8.59651"
                        zFract="0.38688164"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.28126"
                        xFract="0.74422512"
                        y3="2.09441"
                        yFract="0.24815284"
                        z3="6.31973"
                        zFract="0.28441629"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="2.12147"
                        xFract="0.251359"
                        y3="4.2171"
                        yFract="0.4996564"
                        z3="8.46708"
                        zFract="0.38105671"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.11483"
                        xFract="0.25057227"
                        y3="6.30757"
                        yFract="0.74734242"
                        z3="6.3586"
                        zFract="0.28616562"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="8.42186"
                        xFract="0.99785071"
                        y3="2.13906"
                        yFract="0.25344313"
                        z3="4.22867"
                        zFract="0.19030918"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="4.23244"
                        xFract="0.50147393"
                        y3="6.3098"
                        yFract="0.74760664"
                        z3="4.20474"
                        zFract="0.18923222"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="6.31467"
                        xFract="0.74818365"
                        y3="4.27385"
                        yFract="0.50638033"
                        z3="8.50341"
                        zFract="0.38269172"/>
                  <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="0.05574"
                        xFract="0.00660427"
                        y3="2.03007"
                        yFract="0.24052962"
                        z3="6.39577"
                        zFract="0.28783843"/>
                  <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="1.97147"
                        xFract="0.23358649"
                        y3="0.02515"
                        yFract="0.00297986"
                        z3="6.34929"
                        zFract="0.28574662"/>
                  <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="-0.00762"
                        xFract="-0.00090284"
                        y3="8.43487"
                        yFract="0.99939218"
                        z3="4.31507"
                        zFract="0.19419757"/>
                  <atom elementType="O"
                        id="a48"
                        x3="0.00693"
                        xFract="0.00082109"
                        y3="0.00477"
                        yFract="0.00056517"
                        z3="8.47894"
                        zFract="0.38159046"/>
                  <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="2.10971"
                        xFract="0.24996564"
                        y3="2.10699"
                        yFract="0.24964336"
                        z3="4.26404"
                        zFract="0.19190099"/>
                  <atom elementType="O"
                        id="a51"
                        x3="2.07881"
                        xFract="0.2463045"
                        y3="2.10979"
                        yFract="0.24997512"
                        z3="8.51315"
                        zFract="0.38313006"/>
                  <atom elementType="O"
                        id="a52"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a53"
                        x3="4.13929"
                        xFract="0.4904372"
                        y3="2.09449"
                        yFract="0.24816232"
                        z3="6.25523"
                        zFract="0.2815135"/>
                  <atom elementType="O"
                        id="a54"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a55"
                        x3="6.48765"
                        xFract="0.76867891"
                        y3="0.17893"
                        yFract="0.02120024"
                        z3="6.37743"
                        zFract="0.28701305"/>
                  <atom elementType="O"
                        id="a56"
                        x3="4.2200"
                        xFract="0.5000"
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   </module>
</module>
