<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.2.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">16May21 (build Jun 30 2023 17:28:47) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        y3="4.26125202"
                        yFract="0.50488768"
                        z3="9.50283096"
                        zFract="0.42767016"/>
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                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.22046175"
                        xFract="0.50005471"
                        y3="4.21923652"
                        yFract="0.49990954"
                        z3="6.35138169"
                        zFract="0.28584076"/>
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                        id="a4"
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                        yFract="0.00328442"
                        z3="6.37882317"
                        zFract="0.28707575"/>
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                        y3="4.23767513"
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                        z3="8.4494883"
                        zFract="0.380265"/>
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                        y3="4.20011122"
                        yFract="0.49764351"
                        z3="4.25631721"
                        zFract="0.19155343"/>
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                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.25226381"
                        z3="6.36846265"
                        zFract="0.28660948"/>
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                        x3="0.00394967"
                        xFract="0.00046797"
                        y3="6.33004363"
                        yFract="0.75000517"
                        z3="4.25379258"
                        zFract="0.19143981"/>
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                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.49968192"
                        y3="6.32216861"
                        yFract="0.74907211"
                        z3="8.45090971"
                        zFract="0.38032897"/>
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                        xFract="0.75343647"
                        y3="8.40564422"
                        yFract="0.99592941"
                        z3="4.22311142"
                        zFract="0.19005902"/>
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                        x3="0.03302783"
                        xFract="0.00391325"
                        y3="2.09560052"
                        yFract="0.2482939"
                        z3="4.20821225"
                        zFract="0.18938849"/>
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                        y3="2.10507762"
                        yFract="0.24941678"
                        z3="4.24750921"
                        zFract="0.19115703"/>
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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="4.2200"
                        yFract="0.5000"
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                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="2.11769255"
                        yFract="0.25091144"
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                        zFract="0.28603107"/>
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                        xFract="0.49749332"
                        y3="2.13826953"
                        yFract="0.25334947"
                        z3="8.39800612"
                        zFract="0.37794807"/>
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                        xFract="0.24718752"
                        y3="8.40527581"
                        yFract="0.99588576"
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                        zFract="0.18992264"/>
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                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.09495"/>
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                        y3="6.3300"
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                        yFract="0.2500"
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                        zFract="0.0000"/>
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                        id="a27"
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                        xFract="0.75146303"
                        y3="4.20031733"
                        yFract="0.49766793"
                        z3="4.21493513"
                        zFract="0.18969105"/>
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                        id="a28"
                        x3="2.10741947"
                        xFract="0.24969425"
                        y3="6.33028409"
                        yFract="0.75003366"
                        z3="6.36653928"
                        zFract="0.28652292"/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        yFract="0.99592941"
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                  <bond atomRefs2="a41 a81" 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>
               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
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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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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="0.0000"
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                           y3="6.32217"
                           yFract="0.74907227"
                           z3="8.45091"
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                           y3="8.40564"
                           yFract="0.99592891"
                           z3="4.22311"
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                           z3="4.20821"
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                           yFract="0.24941706"
                           z3="4.24751"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="0.0000"
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                           yFract="0.25091114"
                           z3="6.35561"
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                           yFract="0.25334953"
                           z3="8.39801"
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                           yFract="0.99588626"
                           z3="4.22008"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.12393"
                           yFract="0.25165047"
                           z3="8.60399"
                           zFract="0.38721827"/>
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                           y3="4.20032"
                           yFract="0.49766825"
                           z3="4.21494"
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                           xFract="0.24969431"
                           y3="6.33028"
                           yFract="0.75003318"
                           z3="6.36654"
                           zFract="0.28652295"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.7504218"
                           z3="6.37094"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="0.0000"
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                     <bond atomRefs2="a16 a42" order="S"/>
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                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
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                     <bond atomRefs2="a24 a74" order="S"/>
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                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
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                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
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                     <bond atomRefs2="a30 a75" order="S"/>
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                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
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                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
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                     <bond atomRefs2="a33 a72" order="S"/>
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                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a81" 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="0.01386"
                           xFract="0.00164218"
                           y3="4.25261"
                           yFract="0.50386374"
                           z3="9.48888"
                           zFract="0.4270423"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21946"
                           xFract="0.49993602"
                           y3="4.22024"
                           yFract="0.50002844"
                           z3="6.35135"
                           zFract="0.28583933"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01221"
                           xFract="0.00144668"
                           y3="0.02838"
                           yFract="0.00336256"
                           z3="6.38086"
                           zFract="0.28716742"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.15621"
                           xFract="0.25547512"
                           y3="4.23663"
                           yFract="0.50197038"
                           z3="8.44485"
                           zFract="0.38005626"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11888"
                           xFract="0.25105213"
                           y3="4.20035"
                           yFract="0.4976718"
                           z3="4.25377"
                           zFract="0.19143879"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08773"
                           xFract="0.24736137"
                           y3="2.12669"
                           yFract="0.25197749"
                           z3="6.36831"
                           zFract="0.28660261"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0031"
                           xFract="0.0003673"
                           y3="6.3310"
                           yFract="0.75011848"
                           z3="4.25048"
                           zFract="0.19129073"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21598"
                           xFract="0.4995237"
                           y3="6.32189"
                           yFract="0.7490391"
                           z3="8.45037"
                           zFract="0.38030468"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35835"
                           xFract="0.753359"
                           y3="8.40583"
                           yFract="0.99595142"
                           z3="4.22265"
                           zFract="0.19003825"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03346"
                           xFract="0.00396445"
                           y3="2.09498"
                           yFract="0.24822038"
                           z3="4.20533"
                           zFract="0.18925878"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20334"
                           xFract="0.49802607"
                           y3="2.10431"
                           yFract="0.24932583"
                           z3="4.24645"
                           zFract="0.19110936"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37359"
                           xFract="0.75516469"
                           y3="2.11458"
                           yFract="0.25054265"
                           z3="6.35306"
                           zFract="0.28591629"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19668"
                           xFract="0.49723697"
                           y3="2.1379"
                           yFract="0.25330569"
                           z3="8.39694"
                           zFract="0.37790009"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08587"
                           xFract="0.247141"
                           y3="8.40523"
                           yFract="0.99588033"
                           z3="4.22037"
                           zFract="0.18993564"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00275"
                           xFract="0.00032583"
                           y3="2.08432"
                           yFract="0.24695735"
                           z3="8.60076"
                           zFract="0.38707291"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34192"
                           xFract="0.75141232"
                           y3="4.19945"
                           yFract="0.49756517"
                           z3="4.21139"
                           zFract="0.1895315"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11034"
                           xFract="0.25004028"
                           y3="6.33273"
                           yFract="0.75032346"
                           z3="6.36473"
                           zFract="0.28644149"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34292"
                           xFract="0.75153081"
                           y3="6.33782"
                           yFract="0.75092654"
                           z3="6.36941"
                           zFract="0.28665212"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2280"
                           xFract="0.50094787"
                           y3="6.31801"
                           yFract="0.74857938"
                           z3="4.23043"
                           zFract="0.19038839"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33133"
                           xFract="0.75015758"
                           y3="0.01112"
                           yFract="0.00131754"
                           z3="8.47525"
                           zFract="0.38142439"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.26901"
                           xFract="0.7427737"
                           y3="4.22399"
                           yFract="0.50047275"
                           z3="8.47174"
                           zFract="0.38126643"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09568"
                           xFract="0.24830332"
                           y3="8.43328"
                           yFract="0.99920379"
                           z3="8.46467"
                           zFract="0.38094824"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20722"
                           xFract="0.49848578"
                           y3="8.43331"
                           yFract="0.99920735"
                           z3="6.36721"
                           zFract="0.28655311"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0035"
                           xFract="0.00041469"
                           y3="4.19754"
                           yFract="0.49733886"
                           z3="6.33117"
                           zFract="0.28493114"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43411"
                           xFract="0.99930213"
                           y3="6.39003"
                           yFract="0.75711256"
                           z3="8.48252"
                           zFract="0.38175158"/>
                     <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="8.41848"
                           xFract="0.99745024"
                           y3="2.10717"
                           yFract="0.24966469"
                           z3="6.24909"
                           zFract="0.28123717"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07712"
                           xFract="0.24610427"
                           y3="0.19596"
                           yFract="0.02321801"
                           z3="6.35003"
                           zFract="0.28577993"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43368"
                           xFract="0.99925118"
                           y3="8.42297"
                           yFract="0.99798223"
                           z3="4.21504"
                           zFract="0.18969577"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00792"
                           xFract="0.00093839"
                           y3="8.40974"
                           yFract="0.99641469"
                           z3="8.52941"
                           zFract="0.38386184"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2511019"
                           y3="2.22334"
                           yFract="0.26342891"
                           z3="4.34814"
                           zFract="0.19568587"/>
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                           xFract="0.24713981"
                           y3="2.15622"
                           yFract="0.2554763"
                           z3="8.41382"
                           zFract="0.37865977"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50653081"
                           y3="2.13016"
                           yFract="0.25238863"
                           z3="6.35452"
                           zFract="0.285982"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75319313"
                           y3="8.43538"
                           yFract="0.99945261"
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                           zFract="0.28494419"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50249052"
                           y3="8.43619"
                           yFract="0.99954858"
                           z3="4.26196"
                           zFract="0.19180738"/>
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                           xFract="0.49736493"
                           y3="0.00634"
                           yFract="0.00075118"
                           z3="8.52229"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33393"
                           xFract="0.75046564"
                           y3="2.09409"
                           yFract="0.24811493"
                           z3="4.25749"
                           zFract="0.19160621"/>
                     <atom elementType="O"
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                           x3="6.32264"
                           xFract="0.74912796"
                           y3="2.13353"
                           yFract="0.25278791"
                           z3="8.49791"
                           zFract="0.38244419"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.13362"
                           xFract="0.01583175"
                           y3="6.36112"
                           yFract="0.7536872"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <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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                           yFract="0.99597038"
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                           yFract="0.7505545"
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                           xFract="0.7500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.34124"
                           yFract="0.75133175"
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                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
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                     <bond atomRefs2="a41 a81" 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.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="0.02319"
                           xFract="0.00274763"
                           y3="4.2365"
                           yFract="0.50195498"
                           z3="9.56561"
                           zFract="0.4304955"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21833"
                           xFract="0.49980213"
                           y3="4.22159"
                           yFract="0.50018839"
                           z3="6.34591"
                           zFract="0.28559451"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01353"
                           xFract="0.00160308"
                           y3="0.03043"
                           yFract="0.00360545"
                           z3="6.37805"
                           zFract="0.28704095"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.20909"
                           xFract="0.26174052"
                           y3="4.23547"
                           yFract="0.50183294"
                           z3="8.43672"
                           zFract="0.37969037"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12161"
                           xFract="0.25137559"
                           y3="4.20063"
                           yFract="0.49770498"
                           z3="4.24869"
                           zFract="0.19121017"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08882"
                           xFract="0.24749052"
                           y3="2.12584"
                           yFract="0.25187678"
                           z3="6.36882"
                           zFract="0.28662556"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00182"
                           xFract="0.00021564"
                           y3="6.33457"
                           yFract="0.75054147"
                           z3="4.24571"
                           zFract="0.19107606"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21509"
                           xFract="0.49941825"
                           y3="6.32658"
                           yFract="0.74959479"
                           z3="8.4500"
                           zFract="0.38028803"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35747"
                           xFract="0.75325474"
                           y3="8.40611"
                           yFract="0.9959846"
                           z3="4.22161"
                           zFract="0.18999145"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03406"
                           xFract="0.00403555"
                           y3="2.09206"
                           yFract="0.24787441"
                           z3="4.20091"
                           zFract="0.18905986"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20322"
                           xFract="0.49801185"
                           y3="2.10311"
                           yFract="0.24918365"
                           z3="4.2447"
                           zFract="0.1910306"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37097"
                           xFract="0.75485427"
                           y3="2.11175"
                           yFract="0.25020735"
                           z3="6.35082"
                           zFract="0.28581548"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19381"
                           xFract="0.49689692"
                           y3="2.13202"
                           yFract="0.252609"
                           z3="8.39561"
                           zFract="0.37784023"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08492"
                           xFract="0.24702844"
                           y3="8.40511"
                           yFract="0.99586611"
                           z3="4.22031"
                           zFract="0.18993294"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00734"
                           xFract="0.00086967"
                           y3="2.02827"
                           yFract="0.24031635"
                           z3="8.59259"
                           zFract="0.38670522"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33924"
                           xFract="0.75109479"
                           y3="4.1980"
                           yFract="0.49739336"
                           z3="4.20654"
                           zFract="0.18931323"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11263"
                           xFract="0.25031161"
                           y3="6.33565"
                           yFract="0.75066943"
                           z3="6.36342"
                           zFract="0.28638254"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33922"
                           xFract="0.75109242"
                           y3="6.34318"
                           yFract="0.75156161"
                           z3="6.3685"
                           zFract="0.28661116"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22627"
                           xFract="0.50074289"
                           y3="6.31979"
                           yFract="0.74879028"
                           z3="4.22927"
                           zFract="0.19033618"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32814"
                           xFract="0.74977962"
                           y3="0.01216"
                           yFract="0.00144076"
                           z3="8.47336"
                           zFract="0.38133933"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.20593"
                           xFract="0.73529976"
                           y3="4.22376"
                           yFract="0.5004455"
                           z3="8.44941"
                           zFract="0.38026148"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0991"
                           xFract="0.24870853"
                           y3="8.43401"
                           yFract="0.99929028"
                           z3="8.46419"
                           zFract="0.38092664"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20595"
                           xFract="0.49833531"
                           y3="8.43148"
                           yFract="0.99899052"
                           z3="6.36556"
                           zFract="0.28647885"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00431"
                           xFract="0.00051066"
                           y3="4.19836"
                           yFract="0.49743602"
                           z3="6.2646"
                           zFract="0.28193519"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43671"
                           xFract="0.99961019"
                           y3="6.45249"
                           yFract="0.76451303"
                           z3="8.45878"
                           zFract="0.38068317"/>
                     <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="8.4162"
                           xFract="0.99718009"
                           y3="2.12223"
                           yFract="0.25144905"
                           z3="6.25611"
                           zFract="0.28155311"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.07565"
                           xFract="0.24593009"
                           y3="0.19204"
                           yFract="0.02275355"
                           z3="6.35904"
                           zFract="0.28618542"/>
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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="0.99895735"
                           y3="8.42363"
                           yFract="0.99806043"
                           z3="4.22097"
                           zFract="0.18996265"/>
                     <atom elementType="O"
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                           xFract="0.00049763"
                           y3="8.40189"
                           yFract="0.9954846"
                           z3="8.53322"
                           zFract="0.3840333"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25101066"
                           y3="2.21826"
                           yFract="0.26282701"
                           z3="4.34514"
                           zFract="0.19555086"/>
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                           x3="2.0908"
                           xFract="0.24772512"
                           y3="2.16646"
                           yFract="0.25668957"
                           z3="8.4213"
                           zFract="0.3789964"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2772"
                           xFract="0.50677725"
                           y3="2.13331"
                           yFract="0.25276185"
                           z3="6.35599"
                           zFract="0.28604815"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75344431"
                           y3="0.00142"
                           yFract="0.00016825"
                           z3="6.33583"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50295024"
                           y3="8.43681"
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                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.03974"
                           xFract="0.00470853"
                           y3="4.20946"
                           yFract="0.49875118"
                           z3="9.64897"
                           zFract="0.43424707"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21898"
                           xFract="0.49987915"
                           y3="4.22239"
                           yFract="0.50028318"
                           z3="6.31747"
                           zFract="0.28431458"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01561"
                           xFract="0.00184953"
                           y3="0.03765"
                           yFract="0.0044609"
                           z3="6.35035"
                           zFract="0.28579433"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.22968"
                           xFract="0.26418009"
                           y3="4.23695"
                           yFract="0.50200829"
                           z3="8.42243"
                           zFract="0.37904725"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12897"
                           xFract="0.25224763"
                           y3="4.20032"
                           yFract="0.49766825"
                           z3="4.23737"
                           zFract="0.19070072"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08463"
                           xFract="0.24699408"
                           y3="2.13653"
                           yFract="0.25314336"
                           z3="6.3733"
                           zFract="0.28682718"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00011"
                           xFract="-0.00001303"
                           y3="6.34804"
                           yFract="0.75213744"
                           z3="4.24027"
                           zFract="0.19083123"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21877"
                           xFract="0.49985427"
                           y3="6.35374"
                           yFract="0.7528128"
                           z3="8.45171"
                           zFract="0.38036499"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35683"
                           xFract="0.75317891"
                           y3="8.40643"
                           yFract="0.99602251"
                           z3="4.21903"
                           zFract="0.18987534"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03453"
                           xFract="0.00409123"
                           y3="2.07985"
                           yFract="0.24642773"
                           z3="4.19552"
                           zFract="0.18881728"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20264"
                           xFract="0.49794313"
                           y3="2.10125"
                           yFract="0.24896327"
                           z3="4.24208"
                           zFract="0.19091269"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37166"
                           xFract="0.75493602"
                           y3="2.11663"
                           yFract="0.25078555"
                           z3="6.35553"
                           zFract="0.28602745"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19212"
                           xFract="0.49669668"
                           y3="2.1023"
                           yFract="0.24908768"
                           z3="8.39545"
                           zFract="0.37783303"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.0823"
                           xFract="0.24671801"
                           y3="8.40478"
                           yFract="0.99582701"
                           z3="4.21848"
                           zFract="0.18985059"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0139"
                           xFract="0.00164692"
                           y3="1.97023"
                           yFract="0.23343957"
                           z3="8.57054"
                           zFract="0.38571287"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32713"
                           xFract="0.74965995"
                           y3="4.19544"
                           yFract="0.49709005"
                           z3="4.20279"
                           zFract="0.18914446"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10613"
                           xFract="0.24954147"
                           y3="6.33564"
                           yFract="0.75066825"
                           z3="6.36835"
                           zFract="0.28660441"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33599"
                           xFract="0.75070972"
                           y3="6.34515"
                           yFract="0.75179502"
                           z3="6.37394"
                           zFract="0.28685599"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22304"
                           xFract="0.50036019"
                           y3="6.32307"
                           yFract="0.74917891"
                           z3="4.22466"
                           zFract="0.19012871"/>
                     <atom elementType="Zn"
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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="a35"
                           x3="6.29601"
                           xFract="0.74597275"
                           y3="0.01589"
                           yFract="0.0018827"
                           z3="8.47039"
                           zFract="0.38120567"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.17211"
                           xFract="0.73129265"
                           y3="4.23269"
                           yFract="0.50150355"
                           z3="8.41189"
                           zFract="0.37857291"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13247"
                           xFract="0.25266232"
                           y3="8.43505"
                           yFract="0.99941351"
                           z3="8.46413"
                           zFract="0.38092394"/>
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                           xFract="0.4980545"
                           y3="8.42973"
                           yFract="0.99878318"
                           z3="6.36498"
                           zFract="0.28645275"/>
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                           xFract="-0.00051066"
                           y3="4.21113"
                           yFract="0.49894905"
                           z3="6.20441"
                           zFract="0.27922637"/>
                     <atom elementType="Zn"
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                           xFract="0.99933886"
                           y3="6.43416"
                           yFract="0.76234123"
                           z3="8.41858"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.13027"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           x3="0.03307"
                           xFract="0.00391825"
                           y3="4.22037"
                           yFract="0.50004384"
                           z3="9.61536"
                           zFract="0.43273447"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21872"
                           xFract="0.49984834"
                           y3="4.22207"
                           yFract="0.50024526"
                           z3="6.32894"
                           zFract="0.28483078"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01477"
                           xFract="0.00175"
                           y3="0.03474"
                           yFract="0.00411611"
                           z3="6.36152"
                           zFract="0.28629703"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.22138"
                           xFract="0.26319668"
                           y3="4.23635"
                           yFract="0.5019372"
                           z3="8.42819"
                           zFract="0.37930648"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1260"
                           xFract="0.25189573"
                           y3="4.20045"
                           yFract="0.49768365"
                           z3="4.24193"
                           zFract="0.19090594"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08632"
                           xFract="0.24719431"
                           y3="2.13222"
                           yFract="0.2526327"
                           z3="6.3715"
                           zFract="0.28674617"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00067"
                           xFract="0.00007938"
                           y3="6.34261"
                           yFract="0.75149408"
                           z3="4.24247"
                           zFract="0.19093024"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21729"
                           xFract="0.49967891"
                           y3="6.34279"
                           yFract="0.7515154"
                           z3="8.45102"
                           zFract="0.38033393"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35709"
                           xFract="0.75320972"
                           y3="8.4063"
                           yFract="0.99600711"
                           z3="4.22007"
                           zFract="0.18992214"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03434"
                           xFract="0.00406872"
                           y3="2.08477"
                           yFract="0.24701066"
                           z3="4.1977"
                           zFract="0.18891539"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20287"
                           xFract="0.49797038"
                           y3="2.1020"
                           yFract="0.24905213"
                           z3="4.24313"
                           zFract="0.19095995"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37138"
                           xFract="0.75490284"
                           y3="2.11466"
                           yFract="0.25055213"
                           z3="6.35363"
                           zFract="0.28594194"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1928"
                           xFract="0.49677725"
                           y3="2.11429"
                           yFract="0.25050829"
                           z3="8.39552"
                           zFract="0.37783618"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08336"
                           xFract="0.2468436"
                           y3="8.40492"
                           yFract="0.9958436"
                           z3="4.21922"
                           zFract="0.18988389"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01126"
                           xFract="0.00133412"
                           y3="1.99363"
                           yFract="0.23621209"
                           z3="8.57943"
                           zFract="0.38611296"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33201"
                           xFract="0.75023815"
                           y3="4.19647"
                           yFract="0.49721209"
                           z3="4.2043"
                           zFract="0.18921242"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10875"
                           xFract="0.2498519"
                           y3="6.33565"
                           yFract="0.75066943"
                           z3="6.36636"
                           zFract="0.28651485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33729"
                           xFract="0.75086374"
                           y3="6.34436"
                           yFract="0.75170142"
                           z3="6.37175"
                           zFract="0.28675743"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22434"
                           xFract="0.50051422"
                           y3="6.32175"
                           yFract="0.74902251"
                           z3="4.22652"
                           zFract="0.19021242"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.30897"
                           xFract="0.74750829"
                           y3="0.01439"
                           yFract="0.00170498"
                           z3="8.47159"
                           zFract="0.38125968"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.18574"
                           xFract="0.73290758"
                           y3="4.22909"
                           yFract="0.50107701"
                           z3="8.42702"
                           zFract="0.37925383"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11902"
                           xFract="0.25106872"
                           y3="8.43463"
                           yFract="0.99936374"
                           z3="8.46415"
                           zFract="0.38092484"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20454"
                           xFract="0.49816825"
                           y3="8.43044"
                           yFract="0.9988673"
                           z3="6.36521"
                           zFract="0.2864631"/>
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                           id="a40"
                           x3="-0.00084"
                           xFract="-0.00009953"
                           y3="4.20598"
                           yFract="0.49833886"
                           z3="6.22868"
                           zFract="0.28031863"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43534"
                           xFract="0.99944787"
                           y3="6.44155"
                           yFract="0.76321682"
                           z3="8.43478"
                           zFract="0.37960306"/>
                     <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="8.41662"
                           xFract="0.99722986"
                           y3="2.12702"
                           yFract="0.25201659"
                           z3="6.26178"
                           zFract="0.28180828"/>
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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"
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                           x3="2.07197"
                           xFract="0.24549408"
                           y3="0.1844"
                           yFract="0.02184834"
                           z3="6.37472"
                           zFract="0.28689109"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="8.42754"
                           xFract="0.9985237"
                           y3="8.42391"
                           yFract="0.9980936"
                           z3="4.23234"
                           zFract="0.19047435"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00019"
                           xFract="0.00002251"
                           y3="-0.00997"
                           yFract="-0.00118128"
                           z3="8.54295"
                           zFract="0.3844712"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25097038"
                           y3="2.2105"
                           yFract="0.26190758"
                           z3="4.34104"
                           zFract="0.19536634"/>
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                           x3="2.10012"
                           xFract="0.24882938"
                           y3="2.16927"
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                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.03664"
                           xFract="0.00434123"
                           y3="4.21275"
                           yFract="0.499141"
                           z3="9.65184"
                           zFract="0.43437624"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21823"
                           xFract="0.49979028"
                           y3="4.22234"
                           yFract="0.50027725"
                           z3="6.32509"
                           zFract="0.28465752"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01452"
                           xFract="0.00172038"
                           y3="0.03647"
                           yFract="0.00432109"
                           z3="6.35863"
                           zFract="0.28616697"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.21274"
                           xFract="0.26217299"
                           y3="4.23757"
                           yFract="0.50208175"
                           z3="8.42746"
                           zFract="0.37927363"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12594"
                           xFract="0.25188863"
                           y3="4.20013"
                           yFract="0.49764573"
                           z3="4.23829"
                           zFract="0.19074212"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08553"
                           xFract="0.24710071"
                           y3="2.13122"
                           yFract="0.25251422"
                           z3="6.37347"
                           zFract="0.28683483"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00052"
                           xFract="0.00006161"
                           y3="6.34457"
                           yFract="0.7517263"
                           z3="4.24025"
                           zFract="0.19083033"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21815"
                           xFract="0.49978081"
                           y3="6.34587"
                           yFract="0.75188033"
                           z3="8.45204"
                           zFract="0.38037984"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35616"
                           xFract="0.75309953"
                           y3="8.40641"
                           yFract="0.99602014"
                           z3="4.22057"
                           zFract="0.18994464"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03434"
                           xFract="0.00406872"
                           y3="2.08298"
                           yFract="0.24679858"
                           z3="4.19696"
                           zFract="0.18888209"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20287"
                           xFract="0.49797038"
                           y3="2.10082"
                           yFract="0.24891232"
                           z3="4.24318"
                           zFract="0.1909622"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37184"
                           xFract="0.75495735"
                           y3="2.11635"
                           yFract="0.25075237"
                           z3="6.3562"
                           zFract="0.28605761"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19387"
                           xFract="0.49690403"
                           y3="2.11095"
                           yFract="0.25011256"
                           z3="8.39636"
                           zFract="0.37787399"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.0836"
                           xFract="0.24687204"
                           y3="8.40495"
                           yFract="0.99584716"
                           z3="4.21927"
                           zFract="0.18988614"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01219"
                           xFract="0.00144431"
                           y3="1.99326"
                           yFract="0.23616825"
                           z3="8.57491"
                           zFract="0.38590954"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32958"
                           xFract="0.74995024"
                           y3="4.1960"
                           yFract="0.4971564"
                           z3="4.20339"
                           zFract="0.18917147"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10936"
                           xFract="0.24992417"
                           y3="6.33477"
                           yFract="0.75056517"
                           z3="6.36864"
                           zFract="0.28661746"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33656"
                           xFract="0.75077725"
                           y3="6.3452"
                           yFract="0.75180095"
                           z3="6.37378"
                           zFract="0.28684878"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22369"
                           xFract="0.5004372"
                           y3="6.32316"
                           yFract="0.74918957"
                           z3="4.22573"
                           zFract="0.19017687"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.30462"
                           xFract="0.74699289"
                           y3="0.01448"
                           yFract="0.00171564"
                           z3="8.47195"
                           zFract="0.38127588"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.1896"
                           xFract="0.73336493"
                           y3="4.2309"
                           yFract="0.50129147"
                           z3="8.42349"
                           zFract="0.37909496"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12322"
                           xFract="0.25156635"
                           y3="8.43294"
                           yFract="0.99916351"
                           z3="8.46575"
                           zFract="0.38099685"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20413"
                           xFract="0.49811967"
                           y3="8.43055"
                           yFract="0.99888033"
                           z3="6.36328"
                           zFract="0.28637624"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00297"
                           xFract="-0.0003519"
                           y3="4.20816"
                           yFract="0.49859716"
                           z3="6.22177"
                           zFract="0.28000765"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43426"
                           xFract="0.99931991"
                           y3="6.43426"
                           yFract="0.76235308"
                           z3="8.43102"
                           zFract="0.37943384"/>
                     <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="8.41798"
                           xFract="0.997391"
                           y3="2.12891"
                           yFract="0.25224052"
                           z3="6.26145"
                           zFract="0.28179343"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07129"
                           xFract="0.24541351"
                           y3="0.18282"
                           yFract="0.02166114"
                           z3="6.37967"
                           zFract="0.28711386"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42628"
                           xFract="0.99837441"
                           y3="8.42389"
                           yFract="0.99809123"
                           z3="4.23637"
                           zFract="0.19065572"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00106"
                           xFract="-0.00012559"
                           y3="-0.00777"
                           yFract="-0.00092062"
                           z3="8.54423"
                           zFract="0.3845288"/>
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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="0.2509609"
                           y3="2.20768"
                           yFract="0.26157346"
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                           zFract="0.19531683"/>
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                           xFract="0.24913744"
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                           yFract="0.25689573"
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                           zFract="0.37949775"/>
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                           xFract="0.5000"
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                           yFract="0.25346564"
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                           zFract="0.2859712"/>
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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>
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                  <atomArray>
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                           x3="0.03893"
                           xFract="0.00461256"
                           y3="4.20825"
                           yFract="0.49860782"
                           z3="9.66982"
                           zFract="0.43518542"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21738"
                           xFract="0.49968957"
                           y3="4.2225"
                           yFract="0.50029621"
                           z3="6.32364"
                           zFract="0.28459226"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01402"
                           xFract="0.00166114"
                           y3="0.03781"
                           yFract="0.00447986"
                           z3="6.3584"
                           zFract="0.28615662"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.20065"
                           xFract="0.26074052"
                           y3="4.23913"
                           yFract="0.50226659"
                           z3="8.42801"
                           zFract="0.37929838"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12529"
                           xFract="0.25181161"
                           y3="4.19974"
                           yFract="0.49759953"
                           z3="4.23475"
                           zFract="0.19058281"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08519"
                           xFract="0.24706043"
                           y3="2.1293"
                           yFract="0.25228673"
                           z3="6.37543"
                           zFract="0.28692304"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00052"
                           xFract="0.00006161"
                           y3="6.34553"
                           yFract="0.75184005"
                           z3="4.23784"
                           zFract="0.19072187"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21871"
                           xFract="0.49984716"
                           y3="6.34643"
                           yFract="0.75194668"
                           z3="8.45321"
                           zFract="0.38043249"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3551"
                           xFract="0.75297393"
                           y3="8.40654"
                           yFract="0.99603555"
                           z3="4.22161"
                           zFract="0.18999145"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03428"
                           xFract="0.00406161"
                           y3="2.08201"
                           yFract="0.24668365"
                           z3="4.19643"
                           zFract="0.18885824"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20291"
                           xFract="0.49797512"
                           y3="2.09958"
                           yFract="0.2487654"
                           z3="4.24354"
                           zFract="0.1909784"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37223"
                           xFract="0.75500355"
                           y3="2.11786"
                           yFract="0.25093128"
                           z3="6.35892"
                           zFract="0.28618002"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19534"
                           xFract="0.4970782"
                           y3="2.11037"
                           yFract="0.25004384"
                           z3="8.39743"
                           zFract="0.37792214"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08416"
                           xFract="0.24693839"
                           y3="8.40504"
                           yFract="0.99585782"
                           z3="4.21965"
                           zFract="0.18990324"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0128"
                           xFract="0.00151659"
                           y3="1.99843"
                           yFract="0.23678081"
                           z3="8.57134"
                           zFract="0.38574887"/>
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                           id="a27"
                           x3="6.32774"
                           xFract="0.74973223"
                           y3="4.19562"
                           yFract="0.49711137"
                           z3="4.20246"
                           zFract="0.18912961"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11085"
                           xFract="0.25010071"
                           y3="6.33364"
                           yFract="0.75043128"
                           z3="6.37099"
                           zFract="0.28672322"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33586"
                           xFract="0.75069431"
                           y3="6.34633"
                           yFract="0.75193483"
                           z3="6.3758"
                           zFract="0.28693969"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22316"
                           xFract="0.50037441"
                           y3="6.32458"
                           yFract="0.74935782"
                           z3="4.22525"
                           zFract="0.19015527"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.30303"
                           xFract="0.7468045"
                           y3="0.01422"
                           yFract="0.00168483"
                           z3="8.47283"
                           zFract="0.38131548"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.19691"
                           xFract="0.73423104"
                           y3="4.23227"
                           yFract="0.50145379"
                           z3="8.42295"
                           zFract="0.37907066"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.12461"
                           xFract="0.25173104"
                           y3="8.43061"
                           yFract="0.99888744"
                           z3="8.46812"
                           zFract="0.38110351"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20388"
                           xFract="0.49809005"
                           y3="8.43093"
                           yFract="0.99892536"
                           z3="6.36096"
                           zFract="0.28627183"/>
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                           id="a40"
                           x3="-0.00454"
                           xFract="-0.00053791"
                           y3="4.20943"
                           yFract="0.49874763"
                           z3="6.21776"
                           zFract="0.27982718"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43317"
                           xFract="0.99919076"
                           y3="6.4286"
                           yFract="0.76168246"
                           z3="8.43054"
                           zFract="0.37941224"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="8.41959"
                           xFract="0.99758175"
                           y3="2.13086"
                           yFract="0.25247156"
                           z3="6.26006"
                           zFract="0.28173087"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.0711"
                           xFract="0.245391"
                           y3="0.18193"
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                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.05267"
                           xFract="0.00624052"
                           y3="4.18119"
                           yFract="0.49540166"
                           z3="9.77793"
                           zFract="0.44005086"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21225"
                           xFract="0.49908175"
                           y3="4.22351"
                           yFract="0.50041588"
                           z3="6.31494"
                           zFract="0.28420072"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01098"
                           xFract="0.00130095"
                           y3="0.0459"
                           yFract="0.00543839"
                           z3="6.35698"
                           zFract="0.28609271"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.12795"
                           xFract="0.25212678"
                           y3="4.24847"
                           yFract="0.50337322"
                           z3="8.43131"
                           zFract="0.37944689"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12138"
                           xFract="0.25134834"
                           y3="4.19742"
                           yFract="0.49732464"
                           z3="4.21341"
                           zFract="0.18962241"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08316"
                           xFract="0.24681991"
                           y3="2.11779"
                           yFract="0.25092299"
                           z3="6.38723"
                           zFract="0.2874541"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00052"
                           xFract="0.00006161"
                           y3="6.35125"
                           yFract="0.75251777"
                           z3="4.22335"
                           zFract="0.19006976"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22209"
                           xFract="0.50024763"
                           y3="6.34975"
                           yFract="0.75234005"
                           z3="8.46024"
                           zFract="0.38074887"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34874"
                           xFract="0.75222038"
                           y3="8.40735"
                           yFract="0.99613152"
                           z3="4.22789"
                           zFract="0.19027408"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03391"
                           xFract="0.00401777"
                           y3="2.0762"
                           yFract="0.24599526"
                           z3="4.19324"
                           zFract="0.18871467"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20315"
                           xFract="0.49800355"
                           y3="2.09207"
                           yFract="0.24787559"
                           z3="4.2457"
                           zFract="0.19107561"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37458"
                           xFract="0.75528199"
                           y3="2.12693"
                           yFract="0.25200592"
                           z3="6.37525"
                           zFract="0.28691494"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20415"
                           xFract="0.49812204"
                           y3="2.10692"
                           yFract="0.24963507"
                           z3="8.40384"
                           zFract="0.37821062"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08748"
                           xFract="0.24733175"
                           y3="8.40557"
                           yFract="0.99592062"
                           z3="4.22193"
                           zFract="0.19000585"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01644"
                           xFract="0.00194787"
                           y3="2.0295"
                           yFract="0.24046209"
                           z3="8.54988"
                           zFract="0.38478308"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31673"
                           xFract="0.74842773"
                           y3="4.19336"
                           yFract="0.4968436"
                           z3="4.1969"
                           zFract="0.18887939"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11981"
                           xFract="0.25116232"
                           y3="6.32682"
                           yFract="0.74962322"
                           z3="6.38507"
                           zFract="0.28735689"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33169"
                           xFract="0.75020024"
                           y3="6.35313"
                           yFract="0.75274052"
                           z3="6.38792"
                           zFract="0.28748515"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21995"
                           xFract="0.49999408"
                           y3="6.33309"
                           yFract="0.75036611"
                           z3="4.22234"
                           zFract="0.1900243"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.29344"
                           xFract="0.74566825"
                           y3="0.01268"
                           yFract="0.00150237"
                           z3="8.47816"
                           zFract="0.38155536"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24091"
                           xFract="0.73944431"
                           y3="4.24051"
                           yFract="0.50243009"
                           z3="8.41972"
                           zFract="0.37892529"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13302"
                           xFract="0.25272749"
                           y3="8.41661"
                           yFract="0.99722867"
                           z3="8.48236"
                           zFract="0.38174437"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20234"
                           xFract="0.49790758"
                           y3="8.43321"
                           yFract="0.9991955"
                           z3="6.34702"
                           zFract="0.28564446"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01403"
                           xFract="-0.00166232"
                           y3="4.2171"
                           yFract="0.4996564"
                           z3="6.1937"
                           zFract="0.27874437"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.42661"
                           xFract="0.99841351"
                           y3="6.3946"
                           yFract="0.75765403"
                           z3="8.42763"
                           zFract="0.37928128"/>
                     <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="8.42929"
                           xFract="0.99873104"
                           y3="2.14263"
                           yFract="0.25386611"
                           z3="6.2517"
                           zFract="0.28135464"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06997"
                           xFract="0.24525711"
                           y3="0.1766"
                           yFract="0.02092417"
                           z3="6.40427"
                           zFract="0.28822097"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.41992"
                           xFract="0.99762085"
                           y3="8.42344"
                           yFract="0.99803791"
                           z3="4.25763"
                           zFract="0.19161251"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00787"
                           xFract="-0.00093246"
                           y3="-0.02915"
                           yFract="-0.00345379"
                           z3="8.54162"
                           zFract="0.38441134"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25092299"
                           y3="2.19109"
                           yFract="0.25960782"
                           z3="4.33555"
                           zFract="0.19511926"/>
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                           xFract="0.2502346"
                           y3="2.15576"
                           yFract="0.2554218"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.25372393"
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                           zFract="0.28553645"/>
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                           xFract="0.7500"
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                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.24734597"
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                           yFract="0.25452844"
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                           xFract="0.0000"
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                           xFract="0.2500"
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                           xFract="0.24962559"
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                           yFract="0.48279384"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.16">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.00546682"
                           y3="4.19405"
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                           z3="9.72655"
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
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                           y3="4.22303"
                           yFract="0.500359"
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                           zFract="0.28438659"/>
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                           xFract="0.00147275"
                           y3="0.04206"
                           yFract="0.00498341"
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                           zFract="0.28612286"/>
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                           xFract="0.25622038"
                           y3="4.24403"
                           yFract="0.50284716"
                           z3="8.42974"
                           zFract="0.37937624"/>
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                           y3="4.19853"
                           yFract="0.49745616"
                           z3="4.22355"
                           zFract="0.19007876"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.24693483"
                           y3="2.12326"
                           yFract="0.25157109"
                           z3="6.38162"
                           zFract="0.28720162"/>
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                           xFract="0.00006161"
                           y3="6.34853"
                           yFract="0.7521955"
                           z3="4.23024"
                           zFract="0.19037984"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.50005687"
                           y3="6.34817"
                           yFract="0.75215284"
                           z3="8.4569"
                           zFract="0.38059856"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35176"
                           xFract="0.7525782"
                           y3="8.40697"
                           yFract="0.99608649"
                           z3="4.2249"
                           zFract="0.19013951"/>
                     <atom elementType="Mg"
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                           x3="0.03408"
                           xFract="0.00403791"
                           y3="2.07896"
                           yFract="0.24632227"
                           z3="4.19476"
                           zFract="0.18878308"/>
                     <atom elementType="Mg"
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                           x3="4.20303"
                           xFract="0.49798934"
                           y3="2.09564"
                           yFract="0.24829858"
                           z3="4.24467"
                           zFract="0.19102925"/>
                     <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"
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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="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75515047"
                           y3="2.12262"
                           yFract="0.25149526"
                           z3="6.36749"
                           zFract="0.28656571"/>
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                           y3="2.10856"
                           yFract="0.24982938"
                           z3="8.4008"
                           zFract="0.37807381"/>
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                           xFract="0.24714455"
                           y3="8.40532"
                           yFract="0.995891"
                           z3="4.22085"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.01473"
                           yFract="0.23871209"
                           z3="8.56008"
                           zFract="0.38524212"/>
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                           xFract="0.74904739"
                           y3="4.19444"
                           yFract="0.49697156"
                           z3="4.19955"
                           zFract="0.18899865"/>
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                           xFract="0.25065758"
                           y3="6.33006"
                           yFract="0.75000711"
                           z3="6.37837"
                           zFract="0.28705536"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.33367"
                           xFract="0.75043483"
                           y3="6.3499"
                           yFract="0.75235782"
                           z3="6.38216"
                           zFract="0.28722592"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50017417"
                           y3="6.32904"
                           yFract="0.74988626"
                           z3="4.22372"
                           zFract="0.19008641"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74620853"
                           y3="0.01341"
                           yFract="0.00158886"
                           z3="8.47563"
                           zFract="0.38144149"/>
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                           xFract="0.73696682"
                           y3="4.23659"
                           yFract="0.50196564"
                           z3="8.42125"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="8.42326"
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                           z3="8.47559"
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                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
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                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
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                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
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                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
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                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
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                     <bond atomRefs2="a30 a81" order="S"/>
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                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.05033"
                           xFract="0.00596327"
                           y3="4.18283"
                           yFract="0.49559597"
                           z3="9.81283"
                           zFract="0.44162151"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20694"
                           xFract="0.49845261"
                           y3="4.22168"
                           yFract="0.50019905"
                           z3="6.33479"
                           zFract="0.28509406"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01082"
                           xFract="0.00128199"
                           y3="0.04096"
                           yFract="0.00485308"
                           z3="6.37537"
                           zFract="0.28692034"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.14662"
                           xFract="0.25433886"
                           y3="4.25124"
                           yFract="0.50370142"
                           z3="8.43814"
                           zFract="0.37975428"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12783"
                           xFract="0.25211256"
                           y3="4.1976"
                           yFract="0.49734597"
                           z3="4.21702"
                           zFract="0.18978488"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09101"
                           xFract="0.24775"
                           y3="2.12973"
                           yFract="0.25233768"
                           z3="6.38348"
                           zFract="0.28728533"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00046"
                           xFract="0.0000545"
                           y3="6.34591"
                           yFract="0.75188507"
                           z3="4.22214"
                           zFract="0.1900153"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21702"
                           xFract="0.49964692"
                           y3="6.33215"
                           yFract="0.75025474"
                           z3="8.46216"
                           zFract="0.38083528"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35221"
                           xFract="0.75263152"
                           y3="8.40798"
                           yFract="0.99620616"
                           z3="4.23187"
                           zFract="0.1904532"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03396"
                           xFract="0.0040237"
                           y3="2.08001"
                           yFract="0.24644668"
                           z3="4.19064"
                           zFract="0.18859766"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20294"
                           xFract="0.49797867"
                           y3="2.09568"
                           yFract="0.24830332"
                           z3="4.24693"
                           zFract="0.19113096"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3714"
                           xFract="0.75490521"
                           y3="2.1216"
                           yFract="0.25137441"
                           z3="6.37141"
                           zFract="0.28674212"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20051"
                           xFract="0.49769076"
                           y3="2.12767"
                           yFract="0.2520936"
                           z3="8.40288"
                           zFract="0.37816742"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08615"
                           xFract="0.24717417"
                           y3="8.40578"
                           yFract="0.9959455"
                           z3="4.22623"
                           zFract="0.19019937"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01702"
                           xFract="0.00201659"
                           y3="2.03417"
                           yFract="0.2410154"
                           z3="8.55128"
                           zFract="0.38484608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31973"
                           xFract="0.74878318"
                           y3="4.19318"
                           yFract="0.49682227"
                           z3="4.1938"
                           zFract="0.18873987"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12071"
                           xFract="0.25126896"
                           y3="6.32629"
                           yFract="0.74956043"
                           z3="6.3825"
                           zFract="0.28724122"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33005"
                           xFract="0.75000592"
                           y3="6.35886"
                           yFract="0.75341943"
                           z3="6.38605"
                           zFract="0.28740099"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21989"
                           xFract="0.49998697"
                           y3="6.32879"
                           yFract="0.74985664"
                           z3="4.22452"
                           zFract="0.19012241"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31288"
                           xFract="0.74797156"
                           y3="0.01391"
                           yFract="0.0016481"
                           z3="8.48265"
                           zFract="0.38175743"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.23231"
                           xFract="0.73842536"
                           y3="4.23917"
                           yFract="0.50227133"
                           z3="8.43213"
                           zFract="0.3794838"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11655"
                           xFract="0.25077607"
                           y3="8.41612"
                           yFract="0.99717062"
                           z3="8.49106"
                           zFract="0.38213591"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20341"
                           xFract="0.49803436"
                           y3="8.43525"
                           yFract="0.9994372"
                           z3="6.35442"
                           zFract="0.2859775"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00632"
                           xFract="-0.00074882"
                           y3="4.21245"
                           yFract="0.49910545"
                           z3="6.18057"
                           zFract="0.27815347"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.42834"
                           xFract="0.99861848"
                           y3="6.41985"
                           yFract="0.76064573"
                           z3="8.44298"
                           zFract="0.3799721"/>
                     <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="8.42722"
                           xFract="0.99848578"
                           y3="2.14923"
                           yFract="0.2546481"
                           z3="6.2517"
                           zFract="0.28135464"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07129"
                           xFract="0.24541351"
                           y3="0.17317"
                           yFract="0.02051777"
                           z3="6.39738"
                           zFract="0.28791089"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42291"
                           xFract="0.99797512"
                           y3="8.42284"
                           yFract="0.99796682"
                           z3="4.25113"
                           zFract="0.19131998"/>
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                           id="a48"
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                           xFract="-0.00108057"
                           y3="-0.04715"
                           yFract="-0.00558649"
                           z3="8.52995"
                           zFract="0.38388614"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25090284"
                           y3="2.19091"
                           yFract="0.25958649"
                           z3="4.33843"
                           zFract="0.19524887"/>
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                           xFract="0.24867417"
                           y3="2.15584"
                           yFract="0.25543128"
                           z3="8.43912"
                           zFract="0.37979838"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5052109"
                           y3="2.13723"
                           yFract="0.2532263"
                           z3="6.34693"
                           zFract="0.28564041"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75484716"
                           y3="0.02759"
                           yFract="0.00326896"
                           z3="6.34255"
                           zFract="0.28544329"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50442654"
                           y3="8.43339"
                           yFract="0.99921682"
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                           zFract="0.19232403"/>
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                           xFract="0.49994313"
                           y3="0.01867"
                           yFract="0.00221209"
                           z3="8.53264"
                           zFract="0.3840072"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33805"
                           xFract="0.75095379"
                           y3="2.08986"
                           yFract="0.24761374"
                           z3="4.26206"
                           zFract="0.19181188"/>
                     <atom elementType="O"
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                           x3="6.30802"
                           xFract="0.74739573"
                           y3="2.15751"
                           yFract="0.25562915"
                           z3="8.50307"
                           zFract="0.38267642"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a63"
                           x3="0.11923"
                           xFract="0.01412678"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.19">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.99623223"
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                           yFract="0.74950237"
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                           zFract="0.0000"/>
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                           y3="6.36082"
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                           y3="2.1100"
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                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
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                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
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                     <bond atomRefs2="a41 a81" 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.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>
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                           id="a1"
                           x3="0.05028"
                           xFract="0.00595735"
                           y3="4.18597"
                           yFract="0.49596801"
                           z3="9.85242"
                           zFract="0.44340324"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20536"
                           xFract="0.4982654"
                           y3="4.2217"
                           yFract="0.50020142"
                           z3="6.34111"
                           zFract="0.28537849"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01259"
                           xFract="0.00149171"
                           y3="0.03838"
                           yFract="0.00454739"
                           z3="6.38214"
                           zFract="0.28722502"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.14822"
                           xFract="0.25452844"
                           y3="4.25409"
                           yFract="0.5040391"
                           z3="8.44688"
                           zFract="0.38014761"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1277"
                           xFract="0.25209716"
                           y3="4.19735"
                           yFract="0.49731635"
                           z3="4.21916"
                           zFract="0.18988119"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09193"
                           xFract="0.247859"
                           y3="2.12613"
                           yFract="0.25191114"
                           z3="6.38166"
                           zFract="0.28720342"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00032"
                           xFract="-0.00003791"
                           y3="6.34478"
                           yFract="0.75175118"
                           z3="4.22352"
                           zFract="0.19007741"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21353"
                           xFract="0.49923341"
                           y3="6.32777"
                           yFract="0.74973578"
                           z3="8.46333"
                           zFract="0.38088794"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3551"
                           xFract="0.75297393"
                           y3="8.40823"
                           yFract="0.99623578"
                           z3="4.23405"
                           zFract="0.19055131"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03405"
                           xFract="0.00403436"
                           y3="2.07931"
                           yFract="0.24636374"
                           z3="4.19028"
                           zFract="0.18858146"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20294"
                           xFract="0.49797867"
                           y3="2.09792"
                           yFract="0.24856872"
                           z3="4.24676"
                           zFract="0.19112331"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37078"
                           xFract="0.75483175"
                           y3="2.12168"
                           yFract="0.25138389"
                           z3="6.36826"
                           zFract="0.28660036"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19626"
                           xFract="0.4971872"
                           y3="2.1363"
                           yFract="0.25311611"
                           z3="8.40197"
                           zFract="0.37812646"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08468"
                           xFract="0.2470"
                           y3="8.40617"
                           yFract="0.99599171"
                           z3="4.23172"
                           zFract="0.19044644"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01786"
                           xFract="0.00211611"
                           y3="2.04225"
                           yFract="0.24197275"
                           z3="8.54745"
                           zFract="0.38467372"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31862"
                           xFract="0.74865166"
                           y3="4.19307"
                           yFract="0.49680924"
                           z3="4.19391"
                           zFract="0.18874482"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12032"
                           xFract="0.25122275"
                           y3="6.32598"
                           yFract="0.7495237"
                           z3="6.38146"
                           zFract="0.28719442"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32942"
                           xFract="0.74993128"
                           y3="6.36141"
                           yFract="0.75372156"
                           z3="6.38537"
                           zFract="0.28737039"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22023"
                           xFract="0.50002725"
                           y3="6.32591"
                           yFract="0.7495154"
                           z3="4.22628"
                           zFract="0.19020162"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31822"
                           xFract="0.74860427"
                           y3="0.01774"
                           yFract="0.0021019"
                           z3="8.48649"
                           zFract="0.38193024"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.23722"
                           xFract="0.73900711"
                           y3="4.24066"
                           yFract="0.50244787"
                           z3="8.43906"
                           zFract="0.37979568"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11317"
                           xFract="0.25037559"
                           y3="8.41902"
                           yFract="0.99751422"
                           z3="8.49796"
                           zFract="0.38244644"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20252"
                           xFract="0.49792891"
                           y3="8.43677"
                           yFract="0.9996173"
                           z3="6.36431"
                           zFract="0.28642259"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00629"
                           xFract="-0.00074526"
                           y3="4.2131"
                           yFract="0.49918246"
                           z3="6.17479"
                           zFract="0.27789334"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.42913"
                           xFract="0.99871209"
                           y3="6.41115"
                           yFract="0.75961493"
                           z3="8.45642"
                           zFract="0.38057696"/>
                     <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="8.4263"
                           xFract="0.99837678"
                           y3="2.15033"
                           yFract="0.25477844"
                           z3="6.25352"
                           zFract="0.28143654"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07093"
                           xFract="0.24537085"
                           y3="0.17416"
                           yFract="0.02063507"
                           z3="6.39749"
                           zFract="0.28791584"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.42534"
                           xFract="0.99826303"
                           y3="8.42208"
                           yFract="0.99787678"
                           z3="4.24912"
                           zFract="0.19122952"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01306"
                           xFract="-0.00154739"
                           y3="-0.0483"
                           yFract="-0.00572275"
                           z3="8.52341"
                           zFract="0.38359181"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25106517"
                           y3="2.19009"
                           yFract="0.25948934"
                           z3="4.33965"
                           zFract="0.19530378"/>
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                           x3="2.09058"
                           xFract="0.24769905"
                           y3="2.15637"
                           yFract="0.25549408"
                           z3="8.43877"
                           zFract="0.37978263"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.26263"
                           xFract="0.50505095"
                           y3="2.13647"
                           yFract="0.25313626"
                           z3="6.35018"
                           zFract="0.28578668"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75479147"
                           y3="0.0306"
                           yFract="0.00362559"
                           z3="6.34147"
                           zFract="0.28539469"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.04955"
                           xFract="0.00587085"
                           y3="4.19471"
                           yFract="0.49700355"
                           z3="9.9866"
                           zFract="0.44944194"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20377"
                           xFract="0.49807701"
                           y3="4.22247"
                           yFract="0.50029265"
                           z3="6.35394"
                           zFract="0.2859559"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01863"
                           xFract="0.00220735"
                           y3="0.03035"
                           yFract="0.00359597"
                           z3="6.39587"
                           zFract="0.28784293"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.15822"
                           xFract="0.25571327"
                           y3="4.25976"
                           yFract="0.5047109"
                           z3="8.47249"
                           zFract="0.38130018"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12505"
                           xFract="0.25178318"
                           y3="4.19694"
                           yFract="0.49726777"
                           z3="4.22892"
                           zFract="0.19032043"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09155"
                           xFract="0.24781398"
                           y3="2.11209"
                           yFract="0.25024763"
                           z3="6.37519"
                           zFract="0.28691224"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00275"
                           xFract="-0.00032583"
                           y3="6.34243"
                           yFract="0.75147275"
                           z3="4.23174"
                           zFract="0.19044734"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2037"
                           xFract="0.49806872"
                           y3="6.32109"
                           yFract="0.74894431"
                           z3="8.46457"
                           zFract="0.38094374"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3639"
                           xFract="0.75401659"
                           y3="8.40857"
                           yFract="0.99627607"
                           z3="4.23797"
                           zFract="0.19072772"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03454"
                           xFract="0.00409242"
                           y3="2.07637"
                           yFract="0.2460154"
                           z3="4.19109"
                           zFract="0.18861791"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2030"
                           xFract="0.49798578"
                           y3="2.10484"
                           yFract="0.24938863"
                           z3="4.24521"
                           zFract="0.19105356"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36969"
                           xFract="0.75470261"
                           y3="2.12293"
                           yFract="0.25153199"
                           z3="6.35645"
                           zFract="0.28606886"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18236"
                           xFract="0.49554028"
                           y3="2.15562"
                           yFract="0.25540521"
                           z3="8.39801"
                           zFract="0.37794824"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08012"
                           xFract="0.24645972"
                           y3="8.40719"
                           yFract="0.99611256"
                           z3="4.24728"
                           zFract="0.19114671"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01949"
                           xFract="0.00230924"
                           y3="2.06152"
                           yFract="0.24425592"
                           z3="8.53848"
                           zFract="0.38427003"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31563"
                           xFract="0.74829739"
                           y3="4.19337"
                           yFract="0.49684479"
                           z3="4.19706"
                           zFract="0.18888659"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11727"
                           xFract="0.25086137"
                           y3="6.32658"
                           yFract="0.74959479"
                           z3="6.37647"
                           zFract="0.28696985"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32904"
                           xFract="0.74988626"
                           y3="6.3658"
                           yFract="0.75424171"
                           z3="6.38153"
                           zFract="0.28719757"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22205"
                           xFract="0.50024289"
                           y3="6.31698"
                           yFract="0.74845735"
                           z3="4.23171"
                           zFract="0.19044599"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3285"
                           xFract="0.74982227"
                           y3="0.03024"
                           yFract="0.00358294"
                           z3="8.49578"
                           zFract="0.38234833"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24939"
                           xFract="0.74044905"
                           y3="4.24412"
                           yFract="0.50285782"
                           z3="8.45719"
                           zFract="0.38061161"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10792"
                           xFract="0.24975355"
                           y3="8.43168"
                           yFract="0.99901422"
                           z3="8.51367"
                           zFract="0.38315347"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.19964"
                           xFract="0.49758768"
                           y3="0.0003"
                           yFract="0.00003555"
                           z3="6.39579"
                           zFract="0.28783933"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00811"
                           xFract="-0.0009609"
                           y3="4.21608"
                           yFract="0.49953555"
                           z3="6.16783"
                           zFract="0.27758011"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43227"
                           xFract="0.99908412"
                           y3="6.37643"
                           yFract="0.75550118"
                           z3="8.49509"
                           zFract="0.38231728"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="8.42236"
                           xFract="0.99790995"
                           y3="2.14854"
                           yFract="0.25456635"
                           z3="6.2609"
                           zFract="0.28176868"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24518957"
                           y3="0.17964"
                           yFract="0.02128436"
                           z3="6.39743"
                           zFract="0.28791314"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.43297"
                           xFract="0.99916706"
                           y3="8.41996"
                           yFract="0.99762559"
                           z3="4.24207"
                           zFract="0.19091224"/>
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                           x3="-0.02431"
                           xFract="-0.00288033"
                           y3="-0.04052"
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                           xFract="0.2500"
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                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.24">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.00591114"
                           y3="4.19071"
                           yFract="0.49652962"
                           z3="9.9251"
                           zFract="0.44667417"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2045"
                           xFract="0.49816351"
                           y3="4.22212"
                           yFract="0.50025118"
                           z3="6.34806"
                           zFract="0.28569127"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01586"
                           xFract="0.00187915"
                           y3="0.03403"
                           yFract="0.00403199"
                           z3="6.38958"
                           zFract="0.28755986"/>
                     <atom elementType="Ni"
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                           x3="2.15364"
                           xFract="0.25517062"
                           y3="4.25716"
                           yFract="0.50440284"
                           z3="8.46075"
                           zFract="0.38077183"/>
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                           x3="2.12627"
                           xFract="0.25192773"
                           y3="4.19712"
                           yFract="0.4972891"
                           z3="4.22444"
                           zFract="0.19011881"/>
                     <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="a8"
                           x3="2.09173"
                           xFract="0.24783531"
                           y3="2.11852"
                           yFract="0.25100948"
                           z3="6.37815"
                           zFract="0.28704545"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00164"
                           xFract="-0.00019431"
                           y3="6.34351"
                           yFract="0.75160071"
                           z3="4.22797"
                           zFract="0.19027768"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2082"
                           xFract="0.4986019"
                           y3="6.32415"
                           yFract="0.74930687"
                           z3="8.4640"
                           zFract="0.38091809"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35987"
                           xFract="0.7535391"
                           y3="8.40841"
                           yFract="0.99625711"
                           z3="4.23618"
                           zFract="0.19064716"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03431"
                           xFract="0.00406517"
                           y3="2.07772"
                           yFract="0.24617536"
                           z3="4.19072"
                           zFract="0.18860126"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20297"
                           xFract="0.49798223"
                           y3="2.10167"
                           yFract="0.24901303"
                           z3="4.24592"
                           zFract="0.19108551"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37019"
                           xFract="0.75476185"
                           y3="2.12236"
                           yFract="0.25146445"
                           z3="6.36186"
                           zFract="0.28631233"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18873"
                           xFract="0.49629502"
                           y3="2.14676"
                           yFract="0.25435545"
                           z3="8.39983"
                           zFract="0.37803015"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08221"
                           xFract="0.24670735"
                           y3="8.40672"
                           yFract="0.99605687"
                           z3="4.24015"
                           zFract="0.19082583"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="0.01874"
                           xFract="0.00222038"
                           y3="2.05269"
                           yFract="0.24320972"
                           z3="8.54259"
                           zFract="0.384455"/>
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                           id="a27"
                           x3="6.3170"
                           xFract="0.74845972"
                           y3="4.19324"
                           yFract="0.49682938"
                           z3="4.19561"
                           zFract="0.18882133"/>
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                           id="a28"
                           x3="2.11867"
                           xFract="0.25102725"
                           y3="6.32631"
                           yFract="0.7495628"
                           z3="6.37876"
                           zFract="0.28707291"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="6.32922"
                           xFract="0.74990758"
                           y3="6.36379"
                           yFract="0.75400355"
                           z3="6.38329"
                           zFract="0.28727678"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22122"
                           xFract="0.50014455"
                           y3="6.32107"
                           yFract="0.74894194"
                           z3="4.22922"
                           zFract="0.19033393"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32379"
                           xFract="0.74926422"
                           y3="0.02451"
                           yFract="0.00290403"
                           z3="8.49152"
                           zFract="0.38215662"/>
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                           x3="6.24381"
                           xFract="0.73978791"
                           y3="4.24253"
                           yFract="0.50266943"
                           z3="8.44888"
                           zFract="0.38023762"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11033"
                           xFract="0.2500391"
                           y3="8.42588"
                           yFract="0.99832701"
                           z3="8.50647"
                           zFract="0.38282943"/>
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                           x3="4.20096"
                           xFract="0.49774408"
                           y3="-0.00132"
                           yFract="-0.0001564"
                           z3="6.38136"
                           zFract="0.28718992"/>
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                           xFract="-0.00086256"
                           y3="4.21472"
                           yFract="0.49937441"
                           z3="6.17102"
                           zFract="0.27772367"/>
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                           x3="8.43083"
                           xFract="0.99891351"
                           y3="6.39234"
                           yFract="0.75738626"
                           z3="8.47737"
                           zFract="0.3815198"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99812322"
                           y3="2.14936"
                           yFract="0.25466351"
                           z3="6.25752"
                           zFract="0.28161656"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24527251"
                           y3="0.17713"
                           yFract="0.02098697"
                           z3="6.39746"
                           zFract="0.28791449"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99875237"
                           y3="8.42093"
                           yFract="0.99774052"
                           z3="4.2453"
                           zFract="0.19105761"/>
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                           xFract="-0.00227014"
                           y3="-0.04409"
                           yFract="-0.00522393"
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                           zFract="0.38321557"/>
                     <atom elementType="O"
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                           xFract="0.2500"
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                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.04884"
                           xFract="0.00578673"
                           y3="4.19849"
                           yFract="0.49745142"
                           z3="9.96001"
                           zFract="0.44824527"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20845"
                           xFract="0.49863152"
                           y3="4.22324"
                           yFract="0.50038389"
                           z3="6.3394"
                           zFract="0.28530153"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0140"
                           xFract="0.00165877"
                           y3="0.03125"
                           yFract="0.00370261"
                           z3="6.38553"
                           zFract="0.28737759"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.15024"
                           xFract="0.25476777"
                           y3="4.25187"
                           yFract="0.50377607"
                           z3="8.46765"
                           zFract="0.38108236"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1256"
                           xFract="0.25184834"
                           y3="4.19777"
                           yFract="0.49736611"
                           z3="4.22826"
                           zFract="0.19029073"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08762"
                           xFract="0.24734834"
                           y3="2.12762"
                           yFract="0.25208768"
                           z3="6.37947"
                           zFract="0.28710486"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00121"
                           xFract="-0.00014336"
                           y3="6.3439"
                           yFract="0.75164692"
                           z3="4.23348"
                           zFract="0.19052565"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20859"
                           xFract="0.4986481"
                           y3="6.32991"
                           yFract="0.74998934"
                           z3="8.4594"
                           zFract="0.38071107"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35607"
                           xFract="0.75308886"
                           y3="8.40754"
                           yFract="0.99615403"
                           z3="4.23377"
                           zFract="0.1905387"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03562"
                           xFract="0.00422038"
                           y3="2.07695"
                           yFract="0.24608412"
                           z3="4.19332"
                           zFract="0.18871827"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20282"
                           xFract="0.49796445"
                           y3="2.09948"
                           yFract="0.24875355"
                           z3="4.24568"
                           zFract="0.19107471"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36958"
                           xFract="0.75468957"
                           y3="2.12653"
                           yFract="0.25195853"
                           z3="6.36052"
                           zFract="0.28625203"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18818"
                           xFract="0.49622986"
                           y3="2.14343"
                           yFract="0.2539609"
                           z3="8.39773"
                           zFract="0.37793564"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08574"
                           xFract="0.24712559"
                           y3="8.4058"
                           yFract="0.99594787"
                           z3="4.23979"
                           zFract="0.19080963"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01675"
                           xFract="0.0019846"
                           y3="2.05941"
                           yFract="0.24400592"
                           z3="8.5443"
                           zFract="0.38453195"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3159"
                           xFract="0.74832938"
                           y3="4.19467"
                           yFract="0.49699882"
                           z3="4.20006"
                           zFract="0.1890216"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12085"
                           xFract="0.25128555"
                           y3="6.32718"
                           yFract="0.74966588"
                           z3="6.3789"
                           zFract="0.28707921"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33121"
                           xFract="0.75014336"
                           y3="6.36165"
                           yFract="0.75375"
                           z3="6.38249"
                           zFract="0.28724077"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22203"
                           xFract="0.50024052"
                           y3="6.32344"
                           yFract="0.74922275"
                           z3="4.23012"
                           zFract="0.19037444"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32016"
                           xFract="0.74883412"
                           y3="0.02773"
                           yFract="0.00328555"
                           z3="8.48851"
                           zFract="0.38202115"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24822"
                           xFract="0.74031043"
                           y3="4.23806"
                           yFract="0.50213981"
                           z3="8.45235"
                           zFract="0.38039379"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1112"
                           xFract="0.25014218"
                           y3="8.42925"
                           yFract="0.9987263"
                           z3="8.50327"
                           zFract="0.38268542"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2025"
                           xFract="0.49792654"
                           y3="-0.00269"
                           yFract="-0.00031872"
                           z3="6.38044"
                           zFract="0.28714851"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01068"
                           xFract="-0.0012654"
                           y3="4.21597"
                           yFract="0.49952251"
                           z3="6.18638"
                           zFract="0.27841494"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43206"
                           xFract="0.99905924"
                           y3="6.38546"
                           yFract="0.75657109"
                           z3="8.48623"
                           zFract="0.38191854"/>
                     <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="8.42346"
                           xFract="0.99804028"
                           y3="2.14501"
                           yFract="0.2541481"
                           z3="6.25687"
                           zFract="0.28158731"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06998"
                           xFract="0.24525829"
                           y3="0.17429"
                           yFract="0.02065047"
                           z3="6.40245"
                           zFract="0.28813906"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42989"
                           xFract="0.99880213"
                           y3="8.42081"
                           yFract="0.9977263"
                           z3="4.24532"
                           zFract="0.19105851"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02069"
                           xFract="-0.00245142"
                           y3="-0.04431"
                           yFract="-0.00525"
                           z3="8.51802"
                           zFract="0.38334923"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25117773"
                           y3="2.19197"
                           yFract="0.25971209"
                           z3="4.34143"
                           zFract="0.19538389"/>
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                           xFract="0.24639573"
                           y3="2.15994"
                           yFract="0.25591706"
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                           zFract="0.37976463"/>
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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="0.50505332"
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                           yFract="0.25308412"
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                           zFract="0.28606841"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                           xFract="0.25011611"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.27">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.00573104"
                           y3="4.20175"
                           yFract="0.49783768"
                           z3="9.96408"
                           zFract="0.44842844"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49875355"
                           y3="4.22356"
                           yFract="0.5004218"
                           z3="6.3373"
                           zFract="0.28520702"/>
                     <atom elementType="Ni"
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                           x3="0.01341"
                           xFract="0.00158886"
                           y3="0.03056"
                           yFract="0.00362085"
                           z3="6.38456"
                           zFract="0.28733393"/>
                     <atom elementType="Ni"
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                           x3="2.14939"
                           xFract="0.25466706"
                           y3="4.25039"
                           yFract="0.50360071"
                           z3="8.46945"
                           zFract="0.38116337"/>
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                           xFract="0.25181635"
                           y3="4.19794"
                           yFract="0.49738626"
                           z3="4.22905"
                           zFract="0.19032628"/>
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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="2.0866"
                           xFract="0.24722749"
                           y3="2.12903"
                           yFract="0.25225474"
                           z3="6.38004"
                           zFract="0.28713051"/>
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                           id="a9"
                           x3="-0.00101"
                           xFract="-0.00011967"
                           y3="6.34395"
                           yFract="0.75165284"
                           z3="4.23498"
                           zFract="0.19059316"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.20881"
                           xFract="0.49867417"
                           y3="6.33137"
                           yFract="0.75016232"
                           z3="8.4581"
                           zFract="0.38065257"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35501"
                           xFract="0.75296327"
                           y3="8.40735"
                           yFract="0.99613152"
                           z3="4.23312"
                           zFract="0.19050945"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03596"
                           xFract="0.00426066"
                           y3="2.07688"
                           yFract="0.24607583"
                           z3="4.19393"
                           zFract="0.18874572"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20268"
                           xFract="0.49794787"
                           y3="2.09878"
                           yFract="0.24867062"
                           z3="4.2457"
                           zFract="0.19107561"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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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="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.36939"
                           xFract="0.75466706"
                           y3="2.12757"
                           yFract="0.25208175"
                           z3="6.36034"
                           zFract="0.28624392"/>
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                           xFract="0.49624171"
                           y3="2.14244"
                           yFract="0.2538436"
                           z3="8.39721"
                           zFract="0.37791224"/>
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                           x3="2.08675"
                           xFract="0.24724526"
                           y3="8.40554"
                           yFract="0.99591706"
                           z3="4.23951"
                           zFract="0.19079703"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00191114"
                           y3="2.06101"
                           yFract="0.2441955"
                           z3="8.54511"
                           zFract="0.38456841"/>
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                           x3="6.3158"
                           xFract="0.74831754"
                           y3="4.19507"
                           yFract="0.49704621"
                           z3="4.20115"
                           zFract="0.18907066"/>
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                           id="a28"
                           x3="2.12111"
                           xFract="0.25131635"
                           y3="6.32741"
                           yFract="0.74969313"
                           z3="6.37925"
                           zFract="0.28709496"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.33184"
                           xFract="0.75021801"
                           y3="6.36104"
                           yFract="0.75367773"
                           z3="6.38249"
                           zFract="0.28724077"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50025592"
                           y3="6.3242"
                           yFract="0.7493128"
                           z3="4.23025"
                           zFract="0.19038029"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74873223"
                           y3="0.02841"
                           yFract="0.00336611"
                           z3="8.48751"
                           zFract="0.38197615"/>
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                           xFract="0.74039929"
                           y3="4.23681"
                           yFract="0.50199171"
                           z3="8.45342"
                           zFract="0.38044194"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="8.42997"
                           yFract="0.99881161"
                           z3="8.50209"
                           zFract="0.38263231"/>
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                           xFract="0.49797749"
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                           yFract="-0.00035427"
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                           zFract="0.28711791"/>
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                           xFract="-0.00135545"
                           y3="4.21628"
                           yFract="0.49955924"
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                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
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                     <bond atomRefs2="a25 a52" order="S"/>
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                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
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                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
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                     <bond atomRefs2="a30 a81" order="S"/>
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                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
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                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.04716"
                           xFract="0.00558768"
                           y3="4.21021"
                           yFract="0.49884005"
                           z3="9.97652"
                           zFract="0.4489883"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21174"
                           xFract="0.49902133"
                           y3="4.22439"
                           yFract="0.50052014"
                           z3="6.33304"
                           zFract="0.2850153"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01197"
                           xFract="0.00141825"
                           y3="0.0289"
                           yFract="0.00342417"
                           z3="6.38267"
                           zFract="0.28724887"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.14763"
                           xFract="0.25445853"
                           y3="4.2469"
                           yFract="0.5031872"
                           z3="8.47405"
                           zFract="0.38137039"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12451"
                           xFract="0.25171919"
                           y3="4.19831"
                           yFract="0.49743009"
                           z3="4.23065"
                           zFract="0.19039829"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08434"
                           xFract="0.24695972"
                           y3="2.13045"
                           yFract="0.25242299"
                           z3="6.38168"
                           zFract="0.28720432"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00042"
                           xFract="-0.00004976"
                           y3="6.34389"
                           yFract="0.75164573"
                           z3="4.23862"
                           zFract="0.19075698"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20937"
                           xFract="0.49874052"
                           y3="6.33455"
                           yFract="0.7505391"
                           z3="8.45506"
                           zFract="0.38051575"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35264"
                           xFract="0.75268246"
                           y3="8.40703"
                           yFract="0.9960936"
                           z3="4.23164"
                           zFract="0.19044284"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03671"
                           xFract="0.00434953"
                           y3="2.07695"
                           yFract="0.24608412"
                           z3="4.19518"
                           zFract="0.18880198"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20217"
                           xFract="0.49788744"
                           y3="2.0971"
                           yFract="0.24847156"
                           z3="4.2459"
                           zFract="0.19108461"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36891"
                           xFract="0.75461019"
                           y3="2.12981"
                           yFract="0.25234716"
                           z3="6.36012"
                           zFract="0.28623402"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18883"
                           xFract="0.49630687"
                           y3="2.14024"
                           yFract="0.25358294"
                           z3="8.39602"
                           zFract="0.37785869"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08906"
                           xFract="0.24751896"
                           y3="8.40494"
                           yFract="0.99584597"
                           z3="4.2387"
                           zFract="0.19076058"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01451"
                           xFract="0.00171919"
                           y3="2.06471"
                           yFract="0.24463389"
                           z3="8.54764"
                           zFract="0.38468227"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31598"
                           xFract="0.74833886"
                           y3="4.19605"
                           yFract="0.49716232"
                           z3="4.20351"
                           zFract="0.18917687"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12104"
                           xFract="0.25130806"
                           y3="6.32793"
                           yFract="0.74975474"
                           z3="6.38068"
                           zFract="0.28715932"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33355"
                           xFract="0.75042062"
                           y3="6.35958"
                           yFract="0.75350474"
                           z3="6.38288"
                           zFract="0.28725833"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22233"
                           xFract="0.50027607"
                           y3="6.32608"
                           yFract="0.74953555"
                           z3="4.23038"
                           zFract="0.19038614"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31761"
                           xFract="0.74853199"
                           y3="0.02982"
                           yFract="0.00353318"
                           z3="8.48492"
                           zFract="0.38185959"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.25009"
                           xFract="0.74053199"
                           y3="4.23384"
                           yFract="0.50163981"
                           z3="8.45656"
                           zFract="0.38058326"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11062"
                           xFract="0.25007346"
                           y3="8.4315"
                           yFract="0.99899289"
                           z3="8.49897"
                           zFract="0.3824919"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20393"
                           xFract="0.49809597"
                           y3="-0.00346"
                           yFract="-0.00040995"
                           z3="6.37786"
                           zFract="0.2870324"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01281"
                           xFract="-0.00151777"
                           y3="4.21692"
                           yFract="0.49963507"
                           z3="6.19939"
                           zFract="0.27900045"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43328"
                           xFract="0.99920379"
                           y3="6.38376"
                           yFract="0.75636967"
                           z3="8.49468"
                           zFract="0.38229883"/>
                     <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="8.42271"
                           xFract="0.99795142"
                           y3="2.14207"
                           yFract="0.25379976"
                           z3="6.25608"
                           zFract="0.28155176"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.0701"
                           xFract="0.24527251"
                           y3="0.1743"
                           yFract="0.02065166"
                           z3="6.40685"
                           zFract="0.28833708"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.4295"
                           xFract="0.99875592"
                           y3="8.4205"
                           yFract="0.99768957"
                           z3="4.24602"
                           zFract="0.19109001"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00261967"
                           y3="-0.04553"
                           yFract="-0.00539455"
                           z3="8.52207"
                           zFract="0.3835315"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25101777"
                           y3="2.19418"
                           yFract="0.25997393"
                           z3="4.34155"
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                           xFract="0.24664218"
                           y3="2.16158"
                           yFract="0.25611137"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50524289"
                           y3="2.13621"
                           yFract="0.25310545"
                           z3="6.35513"
                           zFract="0.28600945"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7546718"
                           y3="0.03241"
                           yFract="0.00384005"
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                           zFract="0.28564176"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50354502"
                           y3="8.43596"
                           yFract="0.99952133"
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                           xFract="0.50078318"
                           y3="0.0369"
                           yFract="0.00437204"
                           z3="8.53966"
                           zFract="0.38432313"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.33633"
                           xFract="0.75075"
                           y3="2.09679"
                           yFract="0.24843483"
                           z3="4.26139"
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                     <atom elementType="O"
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                           x3="6.32856"
                           xFract="0.74982938"
                           y3="2.18326"
                           yFract="0.25868009"
                           z3="8.50059"
                           zFract="0.38256481"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.12883"
                           xFract="0.01526422"
                           y3="6.28344"
                           yFract="0.74448341"
                           z3="6.37394"
                           zFract="0.28685599"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.30">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.0000"
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                           y3="8.40706"
                           yFract="0.99609716"
                           z3="4.23073"
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                           yFract="0.0000"
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                           yFract="0.74979147"
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                           xFract="0.7500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.75337915"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
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                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
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                     <bond atomRefs2="a41 a81" 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.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>
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                           id="a1"
                           x3="0.04471"
                           xFract="0.00529739"
                           y3="4.22749"
                           yFract="0.50088744"
                           z3="10.01074"
                           zFract="0.45052835"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21446"
                           xFract="0.4993436"
                           y3="4.22606"
                           yFract="0.50071801"
                           z3="6.32996"
                           zFract="0.28487669"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00939"
                           xFract="0.00111256"
                           y3="0.02615"
                           yFract="0.00309834"
                           z3="6.38183"
                           zFract="0.28721107"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.14604"
                           xFract="0.25427014"
                           y3="4.24142"
                           yFract="0.50253791"
                           z3="8.48307"
                           zFract="0.38177633"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12229"
                           xFract="0.25145616"
                           y3="4.19883"
                           yFract="0.49749171"
                           z3="4.23186"
                           zFract="0.19045275"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08165"
                           xFract="0.246641"
                           y3="2.12298"
                           yFract="0.25153791"
                           z3="6.38585"
                           zFract="0.28739199"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00119"
                           xFract="0.000141"
                           y3="6.34291"
                           yFract="0.75152962"
                           z3="4.24491"
                           zFract="0.19104005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21058"
                           xFract="0.49888389"
                           y3="6.33816"
                           yFract="0.75096682"
                           z3="8.45034"
                           zFract="0.38030333"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34953"
                           xFract="0.75231398"
                           y3="8.4071"
                           yFract="0.9961019"
                           z3="4.22962"
                           zFract="0.19035194"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03769"
                           xFract="0.00446564"
                           y3="2.07828"
                           yFract="0.24624171"
                           z3="4.19622"
                           zFract="0.18884878"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20044"
                           xFract="0.49768246"
                           y3="2.09425"
                           yFract="0.24813389"
                           z3="4.24692"
                           zFract="0.19113051"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36802"
                           xFract="0.75450474"
                           y3="2.13233"
                           yFract="0.25264573"
                           z3="6.36082"
                           zFract="0.28626553"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19119"
                           xFract="0.49658649"
                           y3="2.13738"
                           yFract="0.25324408"
                           z3="8.3943"
                           zFract="0.37778128"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09245"
                           xFract="0.24792062"
                           y3="8.40399"
                           yFract="0.99573341"
                           z3="4.23666"
                           zFract="0.19066877"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01116"
                           xFract="0.00132227"
                           y3="2.07011"
                           yFract="0.2452737"
                           z3="8.5548"
                           zFract="0.3850045"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31825"
                           xFract="0.74860782"
                           y3="4.19769"
                           yFract="0.49735664"
                           z3="4.20615"
                           zFract="0.18929568"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11733"
                           xFract="0.25086848"
                           y3="6.32862"
                           yFract="0.74983649"
                           z3="6.38596"
                           zFract="0.28739694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3373"
                           xFract="0.75086493"
                           y3="6.35721"
                           yFract="0.75322393"
                           z3="6.38548"
                           zFract="0.28737534"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22183"
                           xFract="0.50021682"
                           y3="6.32944"
                           yFract="0.74993365"
                           z3="4.22978"
                           zFract="0.19035914"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31678"
                           xFract="0.74843365"
                           y3="0.03106"
                           yFract="0.00368009"
                           z3="8.47967"
                           zFract="0.38162331"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24851"
                           xFract="0.74034479"
                           y3="4.2292"
                           yFract="0.50109005"
                           z3="8.46474"
                           zFract="0.3809514"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10694"
                           xFract="0.24963744"
                           y3="8.43298"
                           yFract="0.99916825"
                           z3="8.4923"
                           zFract="0.38219172"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20548"
                           xFract="0.49827962"
                           y3="-0.00311"
                           yFract="-0.00036848"
                           z3="6.37335"
                           zFract="0.28682943"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01283"
                           xFract="-0.00152014"
                           y3="4.21751"
                           yFract="0.49970498"
                           z3="6.21205"
                           zFract="0.27957021"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43514"
                           xFract="0.99942417"
                           y3="6.38804"
                           yFract="0.75687678"
                           z3="8.50736"
                           zFract="0.38286949"/>
                     <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="8.42136"
                           xFract="0.99779147"
                           y3="2.14053"
                           yFract="0.2536173"
                           z3="6.25554"
                           zFract="0.28152745"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07041"
                           xFract="0.24530924"
                           y3="0.17942"
                           yFract="0.02125829"
                           z3="6.41121"
                           zFract="0.2885333"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42807"
                           xFract="0.99858649"
                           y3="8.4196"
                           yFract="0.99758294"
                           z3="4.24784"
                           zFract="0.19117192"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02442"
                           xFract="-0.00289336"
                           y3="-0.04802"
                           yFract="-0.00568957"
                           z3="8.52862"
                           zFract="0.38382628"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11715"
                           xFract="0.25084716"
                           y3="2.19785"
                           yFract="0.26040877"
                           z3="4.34237"
                           zFract="0.19542619"/>
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                           x3="2.08538"
                           xFract="0.24708294"
                           y3="2.16412"
                           yFract="0.25641232"
                           z3="8.44089"
                           zFract="0.37987804"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.26696"
                           xFract="0.50556398"
                           y3="2.13669"
                           yFract="0.25316232"
                           z3="6.35121"
                           zFract="0.28583303"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.75447986"
                           y3="0.03036"
                           yFract="0.00359716"
                           z3="6.34868"
                           zFract="0.28571917"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
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                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.04246"
                           xFract="0.00503081"
                           y3="4.24624"
                           yFract="0.503109"
                           z3="10.03799"
                           zFract="0.45175473"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21003"
                           xFract="0.49881872"
                           y3="4.22728"
                           yFract="0.50086256"
                           z3="6.34136"
                           zFract="0.28538974"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00849"
                           xFract="0.00100592"
                           y3="0.02612"
                           yFract="0.00309479"
                           z3="6.38748"
                           zFract="0.28746535"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.14876"
                           xFract="0.25459242"
                           y3="4.24274"
                           yFract="0.50269431"
                           z3="8.48982"
                           zFract="0.38208011"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12303"
                           xFract="0.25154384"
                           y3="4.19862"
                           yFract="0.49746682"
                           z3="4.23517"
                           zFract="0.19060171"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08362"
                           xFract="0.24687441"
                           y3="2.12834"
                           yFract="0.25217299"
                           z3="6.38736"
                           zFract="0.28745995"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00175"
                           xFract="0.00020735"
                           y3="6.34122"
                           yFract="0.75132938"
                           z3="4.24716"
                           zFract="0.19114131"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21164"
                           xFract="0.49900948"
                           y3="6.33619"
                           yFract="0.75073341"
                           z3="8.45219"
                           zFract="0.38038659"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35423"
                           xFract="0.75287085"
                           y3="8.40895"
                           yFract="0.99632109"
                           z3="4.23149"
                           zFract="0.19043609"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03603"
                           xFract="0.00426896"
                           y3="2.08049"
                           yFract="0.24650355"
                           z3="4.19617"
                           zFract="0.18884653"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.19875"
                           xFract="0.49748223"
                           y3="2.09774"
                           yFract="0.24854739"
                           z3="4.24799"
                           zFract="0.19117867"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36925"
                           xFract="0.75465047"
                           y3="2.12961"
                           yFract="0.25232346"
                           z3="6.36138"
                           zFract="0.28629073"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19347"
                           xFract="0.49685664"
                           y3="2.13961"
                           yFract="0.25350829"
                           z3="8.39471"
                           zFract="0.37779973"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08873"
                           xFract="0.24747986"
                           y3="8.40354"
                           yFract="0.99568009"
                           z3="4.2355"
                           zFract="0.19061656"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01031"
                           xFract="0.00122156"
                           y3="2.07106"
                           yFract="0.24538626"
                           z3="8.56422"
                           zFract="0.38542844"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32283"
                           xFract="0.74915047"
                           y3="4.19749"
                           yFract="0.49733294"
                           z3="4.20415"
                           zFract="0.18920567"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11096"
                           xFract="0.25011374"
                           y3="6.32658"
                           yFract="0.74959479"
                           z3="6.39332"
                           zFract="0.28772817"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3400"
                           xFract="0.75118483"
                           y3="6.3563"
                           yFract="0.75311611"
                           z3="6.38995"
                           zFract="0.28757651"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21987"
                           xFract="0.4999846"
                           y3="6.32754"
                           yFract="0.74970853"
                           z3="4.22887"
                           zFract="0.19031818"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31955"
                           xFract="0.74876185"
                           y3="0.02846"
                           yFract="0.00337204"
                           z3="8.47881"
                           zFract="0.38158461"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24221"
                           xFract="0.73959834"
                           y3="4.23153"
                           yFract="0.50136611"
                           z3="8.47507"
                           zFract="0.38141629"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10264"
                           xFract="0.24912796"
                           y3="8.4315"
                           yFract="0.99899289"
                           z3="8.49304"
                           zFract="0.38222502"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20592"
                           xFract="0.49833175"
                           y3="-0.00127"
                           yFract="-0.00015047"
                           z3="6.37639"
                           zFract="0.28696625"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00521"
                           xFract="-0.0006173"
                           y3="4.21414"
                           yFract="0.49930569"
                           z3="6.21383"
                           zFract="0.27965032"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43634"
                           xFract="0.99956635"
                           y3="6.3920"
                           yFract="0.75734597"
                           z3="8.52041"
                           zFract="0.3834568"/>
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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="8.42004"
                           xFract="0.99763507"
                           y3="2.13966"
                           yFract="0.25351422"
                           z3="6.26022"
                           zFract="0.28173807"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.06954"
                           xFract="0.24520616"
                           y3="0.18033"
                           yFract="0.02136611"
                           z3="6.40764"
                           zFract="0.28837264"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.4282"
                           xFract="0.9986019"
                           y3="8.41818"
                           yFract="0.99741469"
                           z3="4.25031"
                           zFract="0.19128308"/>
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                           id="a48"
                           x3="-0.02687"
                           xFract="-0.00318365"
                           y3="-0.04136"
                           yFract="-0.00490047"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.35">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.00499408"
                           y3="4.25185"
                           yFract="0.5037737"
                           z3="10.04144"
                           zFract="0.45190999"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.20963"
                           xFract="0.49877133"
                           y3="4.22788"
                           yFract="0.50093365"
                           z3="6.34361"
                           zFract="0.285491"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00924"
                           xFract="0.00109479"
                           y3="0.02735"
                           yFract="0.00324052"
                           z3="6.38904"
                           zFract="0.28753555"/>
                     <atom elementType="Ni"
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                           x3="2.14808"
                           xFract="0.25451185"
                           y3="4.24394"
                           yFract="0.50283649"
                           z3="8.49216"
                           zFract="0.38218542"/>
                     <atom elementType="Ni"
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                           x3="2.1228"
                           xFract="0.25151659"
                           y3="4.19894"
                           yFract="0.49750474"
                           z3="4.23636"
                           zFract="0.19065527"/>
                     <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="a8"
                           x3="2.08389"
                           xFract="0.2469064"
                           y3="2.12841"
                           yFract="0.25218128"
                           z3="6.38731"
                           zFract="0.2874577"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00116"
                           xFract="0.00013744"
                           y3="6.34124"
                           yFract="0.75133175"
                           z3="4.24727"
                           zFract="0.19114626"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2115"
                           xFract="0.49899289"
                           y3="6.33641"
                           yFract="0.75075948"
                           z3="8.45355"
                           zFract="0.38044779"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35519"
                           xFract="0.7529846"
                           y3="8.40894"
                           yFract="0.99631991"
                           z3="4.23211"
                           zFract="0.190464"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03532"
                           xFract="0.00418483"
                           y3="2.08054"
                           yFract="0.24650948"
                           z3="4.19709"
                           zFract="0.18888794"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.19913"
                           xFract="0.49752725"
                           y3="2.09904"
                           yFract="0.24870142"
                           z3="4.24786"
                           zFract="0.19117282"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36984"
                           xFract="0.75472038"
                           y3="2.12958"
                           yFract="0.25231991"
                           z3="6.36172"
                           zFract="0.28630603"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19326"
                           xFract="0.49683175"
                           y3="2.13965"
                           yFract="0.25351303"
                           z3="8.39529"
                           zFract="0.37782583"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08721"
                           xFract="0.24729976"
                           y3="8.40354"
                           yFract="0.99568009"
                           z3="4.23591"
                           zFract="0.19063501"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="0.01033"
                           xFract="0.00122393"
                           y3="2.07237"
                           yFract="0.24554147"
                           z3="8.56754"
                           zFract="0.38557786"/>
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                           id="a27"
                           x3="6.32334"
                           xFract="0.7492109"
                           y3="4.19737"
                           yFract="0.49731872"
                           z3="4.20443"
                           zFract="0.18921827"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11186"
                           xFract="0.25022038"
                           y3="6.32616"
                           yFract="0.74954502"
                           z3="6.39425"
                           zFract="0.28777003"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="6.3403"
                           xFract="0.75122038"
                           y3="6.35538"
                           yFract="0.75300711"
                           z3="6.38998"
                           zFract="0.28757786"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21979"
                           xFract="0.49997512"
                           y3="6.32677"
                           yFract="0.7496173"
                           z3="4.22936"
                           zFract="0.19034023"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="6.31936"
                           xFract="0.74873934"
                           y3="0.02751"
                           yFract="0.00325948"
                           z3="8.47966"
                           zFract="0.38162286"/>
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                           id="a36"
                           x3="6.24254"
                           xFract="0.73963744"
                           y3="4.23193"
                           yFract="0.50141351"
                           z3="8.47659"
                           zFract="0.3814847"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.10293"
                           xFract="0.24916232"
                           y3="8.43151"
                           yFract="0.99899408"
                           z3="8.49417"
                           zFract="0.38227588"/>
                     <atom elementType="Zn"
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                           x3="4.20501"
                           xFract="0.49822393"
                           y3="-0.00136"
                           yFract="-0.00016114"
                           z3="6.37738"
                           zFract="0.2870108"/>
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                           x3="-0.00461"
                           xFract="-0.00054621"
                           y3="4.21271"
                           yFract="0.49913626"
                           z3="6.21567"
                           zFract="0.27973312"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43646"
                           xFract="0.99958057"
                           y3="6.39117"
                           yFract="0.75724763"
                           z3="8.52255"
                           zFract="0.38355311"/>
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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="8.42066"
                           xFract="0.99770853"
                           y3="2.13822"
                           yFract="0.2533436"
                           z3="6.26215"
                           zFract="0.28182493"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.06925"
                           xFract="0.2451718"
                           y3="0.18073"
                           yFract="0.02141351"
                           z3="6.40631"
                           zFract="0.28831278"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.42904"
                           xFract="0.99870142"
                           y3="8.41833"
                           yFract="0.99743246"
                           z3="4.25088"
                           zFract="0.19130873"/>
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                           x3="-0.02703"
                           xFract="-0.00320261"
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                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.04186"
                           xFract="0.00495972"
                           y3="4.25765"
                           yFract="0.5044609"
                           z3="10.04638"
                           zFract="0.45213231"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20928"
                           xFract="0.49872986"
                           y3="4.22847"
                           yFract="0.50100355"
                           z3="6.34586"
                           zFract="0.28559226"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01002"
                           xFract="0.0011872"
                           y3="0.02862"
                           yFract="0.003391"
                           z3="6.39067"
                           zFract="0.28760891"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.14728"
                           xFract="0.25441706"
                           y3="4.24518"
                           yFract="0.50298341"
                           z3="8.49467"
                           zFract="0.38229838"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12256"
                           xFract="0.25148815"
                           y3="4.19928"
                           yFract="0.49754502"
                           z3="4.23754"
                           zFract="0.19070837"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08418"
                           xFract="0.24694076"
                           y3="2.12842"
                           yFract="0.25218246"
                           z3="6.3873"
                           zFract="0.28745725"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00054"
                           xFract="0.00006398"
                           y3="6.34128"
                           yFract="0.75133649"
                           z3="4.24741"
                           zFract="0.19115257"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21134"
                           xFract="0.49897393"
                           y3="6.33666"
                           yFract="0.7507891"
                           z3="8.45503"
                           zFract="0.3805144"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35611"
                           xFract="0.7530936"
                           y3="8.40887"
                           yFract="0.99631161"
                           z3="4.23275"
                           zFract="0.1904928"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03461"
                           xFract="0.00410071"
                           y3="2.08058"
                           yFract="0.24651422"
                           z3="4.19808"
                           zFract="0.18893249"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.19955"
                           xFract="0.49757701"
                           y3="2.10037"
                           yFract="0.248859"
                           z3="4.24774"
                           zFract="0.19116742"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37041"
                           xFract="0.75478791"
                           y3="2.12958"
                           yFract="0.25231991"
                           z3="6.36213"
                           zFract="0.28632448"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1930"
                           xFract="0.49680095"
                           y3="2.13966"
                           yFract="0.25351422"
                           z3="8.39593"
                           zFract="0.37785464"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08566"
                           xFract="0.24711611"
                           y3="8.40354"
                           yFract="0.99568009"
                           z3="4.23637"
                           zFract="0.19065572"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01035"
                           xFract="0.0012263"
                           y3="2.07383"
                           yFract="0.24571445"
                           z3="8.57109"
                           zFract="0.38573762"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32382"
                           xFract="0.74926777"
                           y3="4.19725"
                           yFract="0.4973045"
                           z3="4.20478"
                           zFract="0.18923402"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11281"
                           xFract="0.25033294"
                           y3="6.32574"
                           yFract="0.74949526"
                           z3="6.39517"
                           zFract="0.28781143"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34059"
                           xFract="0.75125474"
                           y3="6.35441"
                           yFract="0.75289218"
                           z3="6.38997"
                           zFract="0.28757741"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21974"
                           xFract="0.49996919"
                           y3="6.3260"
                           yFract="0.74952607"
                           z3="4.22992"
                           zFract="0.19036544"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31913"
                           xFract="0.74871209"
                           y3="0.02653"
                           yFract="0.00314336"
                           z3="8.48057"
                           zFract="0.38166382"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24299"
                           xFract="0.73969076"
                           y3="4.23231"
                           yFract="0.50145853"
                           z3="8.47814"
                           zFract="0.38155446"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10326"
                           xFract="0.24920142"
                           y3="8.43155"
                           yFract="0.99899882"
                           z3="8.49537"
                           zFract="0.38232988"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20402"
                           xFract="0.49810664"
                           y3="-0.00147"
                           yFract="-0.00017417"
                           z3="6.3783"
                           zFract="0.28705221"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00405"
                           xFract="-0.00047986"
                           y3="4.21126"
                           yFract="0.49896445"
                           z3="6.21758"
                           zFract="0.27981908"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43658"
                           xFract="0.99959479"
                           y3="6.3903"
                           yFract="0.75714455"
                           z3="8.52469"
                           zFract="0.38364941"/>
                     <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="8.42134"
                           xFract="0.9977891"
                           y3="2.13675"
                           yFract="0.25316943"
                           z3="6.26415"
                           zFract="0.28191494"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06899"
                           xFract="0.245141"
                           y3="0.18113"
                           yFract="0.0214609"
                           z3="6.40496"
                           zFract="0.28825203"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42992"
                           xFract="0.99880569"
                           y3="8.41851"
                           yFract="0.99745379"
                           z3="4.25147"
                           zFract="0.19133528"/>
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                           id="a48"
                           x3="-0.02715"
                           xFract="-0.00321682"
                           y3="-0.03808"
                           yFract="-0.00451185"
                           z3="8.53555"
                           zFract="0.38413816"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2508519"
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                           yFract="0.26049763"
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                           xFract="0.24686967"
                           y3="2.16247"
                           yFract="0.25621682"
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                           zFract="0.3799928"/>
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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="0.50546919"
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                           yFract="0.25356161"
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                           zFract="0.28592619"/>
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.38">
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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="0.00493602"
                           y3="4.26316"
                           yFract="0.50511374"
                           z3="10.05391"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20908"
                           xFract="0.49870616"
                           y3="4.22899"
                           yFract="0.50106517"
                           z3="6.34784"
                           zFract="0.28568137"/>
                     <atom elementType="Ni"
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                           x3="0.01077"
                           xFract="0.00127607"
                           y3="0.02985"
                           yFract="0.00353673"
                           z3="6.39228"
                           zFract="0.28768137"/>
                     <atom elementType="Ni"
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                           x3="2.14632"
                           xFract="0.25430332"
                           y3="4.24637"
                           yFract="0.50312441"
                           z3="8.49721"
                           zFract="0.38241269"/>
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                           x3="2.12235"
                           xFract="0.25146327"
                           y3="4.19962"
                           yFract="0.49758531"
                           z3="4.23859"
                           zFract="0.19075563"/>
                     <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="a8"
                           x3="2.0845"
                           xFract="0.24697867"
                           y3="2.1283"
                           yFract="0.25216825"
                           z3="6.38739"
                           zFract="0.2874613"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00008"
                           xFract="-0.00000948"
                           y3="6.34135"
                           yFract="0.75134479"
                           z3="4.24757"
                           zFract="0.19115977"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21115"
                           xFract="0.49895142"
                           y3="6.33693"
                           yFract="0.75082109"
                           z3="8.45657"
                           zFract="0.38058371"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35683"
                           xFract="0.75317891"
                           y3="8.40871"
                           yFract="0.99629265"
                           z3="4.23338"
                           zFract="0.19052115"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03397"
                           xFract="0.00402488"
                           y3="2.08057"
                           yFract="0.24651303"
                           z3="4.19909"
                           zFract="0.18897795"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20001"
                           xFract="0.49763152"
                           y3="2.1016"
                           yFract="0.24900474"
                           z3="4.24764"
                           zFract="0.19116292"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37086"
                           xFract="0.75484123"
                           y3="2.12964"
                           yFract="0.25232701"
                           z3="6.36265"
                           zFract="0.28634788"/>
                     <atom elementType="Mg"
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                           x3="4.19263"
                           xFract="0.49675711"
                           y3="2.13961"
                           yFract="0.25350829"
                           z3="8.39666"
                           zFract="0.37788749"/>
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                           x3="2.08425"
                           xFract="0.24694905"
                           y3="8.40356"
                           yFract="0.99568246"
                           z3="4.23687"
                           zFract="0.19067822"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
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                           xFract="0.00122749"
                           y3="2.07542"
                           yFract="0.24590284"
                           z3="8.57473"
                           zFract="0.38590144"/>
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                           x3="6.32417"
                           xFract="0.74930924"
                           y3="4.19717"
                           yFract="0.49729502"
                           z3="4.20525"
                           zFract="0.18925518"/>
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                           id="a28"
                           x3="2.11375"
                           xFract="0.25044431"
                           y3="6.32539"
                           yFract="0.74945379"
                           z3="6.39597"
                           zFract="0.28784743"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="6.34082"
                           xFract="0.75128199"
                           y3="6.35346"
                           yFract="0.75277962"
                           z3="6.38986"
                           zFract="0.28757246"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21975"
                           xFract="0.49997038"
                           y3="6.3253"
                           yFract="0.74944313"
                           z3="4.23053"
                           zFract="0.19039289"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74868246"
                           y3="0.02558"
                           yFract="0.00303081"
                           z3="8.48152"
                           zFract="0.38170657"/>
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                           x3="6.24364"
                           xFract="0.73976777"
                           y3="4.23258"
                           yFract="0.50149052"
                           z3="8.47956"
                           zFract="0.38161836"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24924645"
                           y3="8.43169"
                           yFract="0.9990154"
                           z3="8.49657"
                           zFract="0.38238389"/>
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                           xFract="0.49798697"
                           y3="-0.00164"
                           yFract="-0.00019431"
                           z3="6.37897"
                           zFract="0.28708236"/>
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                           xFract="-0.00043246"
                           y3="4.20992"
                           yFract="0.49880569"
                           z3="6.21939"
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                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
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                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
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                     <bond atomRefs2="a25 a52" order="S"/>
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                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
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                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
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                     <bond atomRefs2="a30 a81" order="S"/>
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                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
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                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.04154"
                           xFract="0.0049218"
                           y3="4.26628"
                           yFract="0.50548341"
                           z3="10.05818"
                           zFract="0.45266337"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20897"
                           xFract="0.49869313"
                           y3="4.22928"
                           yFract="0.50109953"
                           z3="6.34897"
                           zFract="0.28573222"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01119"
                           xFract="0.00132583"
                           y3="0.03054"
                           yFract="0.00361848"
                           z3="6.39318"
                           zFract="0.28772187"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.14578"
                           xFract="0.25423934"
                           y3="4.24704"
                           yFract="0.50320379"
                           z3="8.49865"
                           zFract="0.3824775"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12222"
                           xFract="0.25144787"
                           y3="4.19981"
                           yFract="0.49760782"
                           z3="4.23918"
                           zFract="0.19078218"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08468"
                           xFract="0.2470"
                           y3="2.12823"
                           yFract="0.25215995"
                           z3="6.38745"
                           zFract="0.287464"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00043"
                           xFract="-0.00005095"
                           y3="6.34139"
                           yFract="0.75134953"
                           z3="4.24766"
                           zFract="0.19116382"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21104"
                           xFract="0.49893839"
                           y3="6.33708"
                           yFract="0.75083886"
                           z3="8.45744"
                           zFract="0.38062286"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35723"
                           xFract="0.7532263"
                           y3="8.40863"
                           yFract="0.99628318"
                           z3="4.23374"
                           zFract="0.19053735"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0336"
                           xFract="0.00398104"
                           y3="2.08056"
                           yFract="0.24651185"
                           z3="4.19967"
                           zFract="0.18900405"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20027"
                           xFract="0.49766232"
                           y3="2.1023"
                           yFract="0.24908768"
                           z3="4.24758"
                           zFract="0.19116022"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37111"
                           xFract="0.75487085"
                           y3="2.12967"
                           yFract="0.25233057"
                           z3="6.36294"
                           zFract="0.28636094"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19242"
                           xFract="0.49673223"
                           y3="2.13958"
                           yFract="0.25350474"
                           z3="8.39707"
                           zFract="0.37790594"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08345"
                           xFract="0.24685427"
                           y3="8.40357"
                           yFract="0.99568365"
                           z3="4.23715"
                           zFract="0.19069082"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01037"
                           xFract="0.00122867"
                           y3="2.07632"
                           yFract="0.24600948"
                           z3="8.57679"
                           zFract="0.38599415"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32437"
                           xFract="0.74933294"
                           y3="4.19712"
                           yFract="0.4972891"
                           z3="4.20551"
                           zFract="0.18926688"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11428"
                           xFract="0.25050711"
                           y3="6.32519"
                           yFract="0.74943009"
                           z3="6.39642"
                           zFract="0.28786769"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34095"
                           xFract="0.75129739"
                           y3="6.35292"
                           yFract="0.75271564"
                           z3="6.38981"
                           zFract="0.28757021"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21976"
                           xFract="0.49997156"
                           y3="6.32491"
                           yFract="0.74939692"
                           z3="4.23088"
                           zFract="0.19040864"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31874"
                           xFract="0.74866588"
                           y3="0.02505"
                           yFract="0.00296801"
                           z3="8.48205"
                           zFract="0.38173042"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24402"
                           xFract="0.7398128"
                           y3="4.23274"
                           yFract="0.50150948"
                           z3="8.48037"
                           zFract="0.38165482"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10385"
                           xFract="0.24927133"
                           y3="8.43177"
                           yFract="0.99902488"
                           z3="8.49725"
                           zFract="0.38241449"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20243"
                           xFract="0.49791825"
                           y3="-0.00173"
                           yFract="-0.00020498"
                           z3="6.37935"
                           zFract="0.28709946"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00343"
                           xFract="-0.0004064"
                           y3="4.20916"
                           yFract="0.49871564"
                           z3="6.22042"
                           zFract="0.27994689"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43673"
                           xFract="0.99961256"
                           y3="6.38897"
                           yFract="0.75698697"
                           z3="8.52762"
                           zFract="0.38378128"/>
                     <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="8.42244"
                           xFract="0.99791943"
                           y3="2.13461"
                           yFract="0.25291588"
                           z3="6.26713"
                           zFract="0.28204905"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.0687"
                           xFract="0.24510664"
                           y3="0.18172"
                           yFract="0.02153081"
                           z3="6.40307"
                           zFract="0.28816697"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="8.43123"
                           xFract="0.9989609"
                           y3="8.41888"
                           yFract="0.99749763"
                           z3="4.25236"
                           zFract="0.19137534"/>
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                           xFract="-0.00322038"
                           y3="-0.03597"
                           yFract="-0.00426185"
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                           zFract="0.38422412"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.19894"
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                           xFract="0.24685308"
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                           z3="8.44441"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50533531"
                           y3="2.14164"
                           yFract="0.25374882"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.02775"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           yFract="0.99953673"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75069905"
                           y3="2.09413"
                           yFract="0.24811967"
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                           x3="6.31851"
                           xFract="0.74863863"
                           y3="2.1799"
                           yFract="0.25828199"
                           z3="8.50385"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.01528199"
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                           yFract="0.7444455"
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                           zFract="0.28767597"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.41">
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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="4.22923"
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                           yFract="0.00361137"
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                           yFract="0.75083531"
                           z3="8.45765"
                           zFract="0.38063231"/>
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                           y3="8.40852"
                           yFract="0.99627014"
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                           xFract="0.0000"
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                           y3="4.2200"
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                           yFract="0.0000"
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                           yFract="0.99568483"
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                           yFract="0.49729502"
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                           yFract="0.74943483"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.35293"
                           yFract="0.75271682"
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                           y3="2.1100"
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                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.4999763"
                           y3="6.32498"
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                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
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                     <bond atomRefs2="a40 a67" order="S"/>
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                     <bond atomRefs2="a41 a81" 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.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>
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                           id="a1"
                           x3="0.04146"
                           xFract="0.00491232"
                           y3="4.2742"
                           yFract="0.5064218"
                           z3="10.06724"
                           zFract="0.45307111"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21023"
                           xFract="0.49884242"
                           y3="4.22875"
                           yFract="0.50103673"
                           z3="6.34881"
                           zFract="0.28572502"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01022"
                           xFract="0.0012109"
                           y3="0.02991"
                           yFract="0.00354384"
                           z3="6.39563"
                           zFract="0.28783213"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.14434"
                           xFract="0.25406872"
                           y3="4.2472"
                           yFract="0.50322275"
                           z3="8.50193"
                           zFract="0.38262511"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12269"
                           xFract="0.25150355"
                           y3="4.19956"
                           yFract="0.4975782"
                           z3="4.23807"
                           zFract="0.19073222"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08587"
                           xFract="0.247141"
                           y3="2.12806"
                           yFract="0.25213981"
                           z3="6.39016"
                           zFract="0.28758596"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00043"
                           xFract="-0.00005095"
                           y3="6.34146"
                           yFract="0.75135782"
                           z3="4.24898"
                           zFract="0.19122322"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2110"
                           xFract="0.49893365"
                           y3="6.33673"
                           yFract="0.75079739"
                           z3="8.45958"
                           zFract="0.38071917"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35523"
                           xFract="0.75298934"
                           y3="8.4076"
                           yFract="0.99616114"
                           z3="4.2342"
                           zFract="0.19055806"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03426"
                           xFract="0.00405924"
                           y3="2.08047"
                           yFract="0.24650118"
                           z3="4.20033"
                           zFract="0.18903375"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20066"
                           xFract="0.49770853"
                           y3="2.10175"
                           yFract="0.24902251"
                           z3="4.24847"
                           zFract="0.19120027"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36946"
                           xFract="0.75467536"
                           y3="2.1296"
                           yFract="0.25232227"
                           z3="6.3654"
                           zFract="0.28647165"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1912"
                           xFract="0.49658768"
                           y3="2.13936"
                           yFract="0.25347867"
                           z3="8.39895"
                           zFract="0.37799055"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08444"
                           xFract="0.24697156"
                           y3="8.4037"
                           yFract="0.99569905"
                           z3="4.23756"
                           zFract="0.19070927"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01006"
                           xFract="0.00119194"
                           y3="2.0791"
                           yFract="0.24633886"
                           z3="8.58254"
                           zFract="0.38625293"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32367"
                           xFract="0.74925"
                           y3="4.19758"
                           yFract="0.4973436"
                           z3="4.20705"
                           zFract="0.18933618"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11186"
                           xFract="0.25022038"
                           y3="6.32561"
                           yFract="0.74947986"
                           z3="6.39711"
                           zFract="0.28789874"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34073"
                           xFract="0.75127133"
                           y3="6.35295"
                           yFract="0.75271919"
                           z3="6.39007"
                           zFract="0.28758191"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22016"
                           xFract="0.50001896"
                           y3="6.32556"
                           yFract="0.74947393"
                           z3="4.2320"
                           zFract="0.19045905"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3189"
                           xFract="0.74868483"
                           y3="0.02448"
                           yFract="0.00290047"
                           z3="8.48281"
                           zFract="0.38176463"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24569"
                           xFract="0.74001066"
                           y3="4.23184"
                           yFract="0.50140284"
                           z3="8.48162"
                           zFract="0.38171107"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10332"
                           xFract="0.24920853"
                           y3="8.43286"
                           yFract="0.99915403"
                           z3="8.4980"
                           zFract="0.38244824"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20177"
                           xFract="0.49784005"
                           y3="-0.00211"
                           yFract="-0.00025"
                           z3="6.37581"
                           zFract="0.28694014"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00355"
                           xFract="-0.00042062"
                           y3="4.20992"
                           yFract="0.49880569"
                           z3="6.21956"
                           zFract="0.27990819"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43666"
                           xFract="0.99960427"
                           y3="6.39157"
                           yFract="0.75729502"
                           z3="8.52681"
                           zFract="0.38374482"/>
                     <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="8.42269"
                           xFract="0.99794905"
                           y3="2.13557"
                           yFract="0.25302962"
                           z3="6.26788"
                           zFract="0.28208281"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06987"
                           xFract="0.24524526"
                           y3="0.1813"
                           yFract="0.02148104"
                           z3="6.4044"
                           zFract="0.28822682"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.43068"
                           xFract="0.99889573"
                           y3="8.41951"
                           yFract="0.99757227"
                           z3="4.25301"
                           zFract="0.19140459"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00306991"
                           y3="-0.03816"
                           yFract="-0.00452133"
                           z3="8.53932"
                           zFract="0.38430783"/>
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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="2.11639"
                           xFract="0.25075711"
                           y3="2.20062"
                           yFract="0.26073697"
                           z3="4.35102"
                           zFract="0.19581548"/>
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                           x3="2.08395"
                           xFract="0.24691351"
                           y3="2.16132"
                           yFract="0.25608057"
                           z3="8.44634"
                           zFract="0.38012331"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.26486"
                           xFract="0.50531517"
                           y3="2.14135"
                           yFract="0.25371445"
                           z3="6.35677"
                           zFract="0.28608326"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75409597"
                           y3="0.02785"
                           yFract="0.00329976"
                           z3="6.34725"
                           zFract="0.28565482"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.24844"
                           xFract="0.50336967"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.04142"
                           xFract="0.00490758"
                           y3="4.27864"
                           yFract="0.50694787"
                           z3="10.07231"
                           zFract="0.45329928"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21093"
                           xFract="0.49892536"
                           y3="4.22845"
                           yFract="0.50100118"
                           z3="6.34872"
                           zFract="0.28572097"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00968"
                           xFract="0.00114692"
                           y3="0.02956"
                           yFract="0.00350237"
                           z3="6.3970"
                           zFract="0.28789379"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.14353"
                           xFract="0.25397275"
                           y3="4.24729"
                           yFract="0.50323341"
                           z3="8.50377"
                           zFract="0.38270792"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12296"
                           xFract="0.25153555"
                           y3="4.19942"
                           yFract="0.49756161"
                           z3="4.23745"
                           zFract="0.19070432"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08653"
                           xFract="0.24721919"
                           y3="2.12797"
                           yFract="0.25212915"
                           z3="6.39167"
                           zFract="0.28765392"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00043"
                           xFract="-0.00005095"
                           y3="6.3415"
                           yFract="0.75136256"
                           z3="4.24971"
                           zFract="0.19125608"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21097"
                           xFract="0.49893009"
                           y3="6.33653"
                           yFract="0.7507737"
                           z3="8.46077"
                           zFract="0.38077273"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35411"
                           xFract="0.75285664"
                           y3="8.40703"
                           yFract="0.9960936"
                           z3="4.23445"
                           zFract="0.19056931"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03463"
                           xFract="0.00410308"
                           y3="2.08042"
                           yFract="0.24649526"
                           z3="4.2007"
                           zFract="0.18905041"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20087"
                           xFract="0.49773341"
                           y3="2.10144"
                           yFract="0.24898578"
                           z3="4.24897"
                           zFract="0.19122277"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36853"
                           xFract="0.75456517"
                           y3="2.12957"
                           yFract="0.25231872"
                           z3="6.36677"
                           zFract="0.2865333"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19051"
                           xFract="0.49650592"
                           y3="2.13923"
                           yFract="0.25346327"
                           z3="8.4000"
                           zFract="0.3780378"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08498"
                           xFract="0.24703555"
                           y3="8.40377"
                           yFract="0.99570735"
                           z3="4.2378"
                           zFract="0.19072007"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00989"
                           xFract="0.0011718"
                           y3="2.08065"
                           yFract="0.24652251"
                           z3="8.58576"
                           zFract="0.38639784"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32327"
                           xFract="0.74920261"
                           y3="4.19783"
                           yFract="0.49737322"
                           z3="4.20792"
                           zFract="0.18937534"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11051"
                           xFract="0.25006043"
                           y3="6.32585"
                           yFract="0.74950829"
                           z3="6.39749"
                           zFract="0.28791584"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34061"
                           xFract="0.75125711"
                           y3="6.35297"
                           yFract="0.75272156"
                           z3="6.39022"
                           zFract="0.28758866"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22039"
                           xFract="0.50004621"
                           y3="6.32592"
                           yFract="0.74951659"
                           z3="4.23262"
                           zFract="0.19048695"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31898"
                           xFract="0.74869431"
                           y3="0.02416"
                           yFract="0.00286256"
                           z3="8.48323"
                           zFract="0.38178353"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24662"
                           xFract="0.74012085"
                           y3="4.23135"
                           yFract="0.50134479"
                           z3="8.48231"
                           zFract="0.38174212"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10302"
                           xFract="0.24917299"
                           y3="8.43347"
                           yFract="0.9992263"
                           z3="8.49843"
                           zFract="0.3824676"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20141"
                           xFract="0.49779739"
                           y3="-0.00232"
                           yFract="-0.00027488"
                           z3="6.37382"
                           zFract="0.28685059"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00362"
                           xFract="-0.00042891"
                           y3="4.21035"
                           yFract="0.49885664"
                           z3="6.21908"
                           zFract="0.27988659"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43662"
                           xFract="0.99959953"
                           y3="6.39302"
                           yFract="0.75746682"
                           z3="8.52636"
                           zFract="0.38372457"/>
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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="8.42283"
                           xFract="0.99796564"
                           y3="2.13611"
                           yFract="0.2530936"
                           z3="6.2683"
                           zFract="0.28210171"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24532227"
                           y3="0.18106"
                           yFract="0.02145261"
                           z3="6.40514"
                           zFract="0.28826013"/>
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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="0.998859"
                           y3="8.41987"
                           yFract="0.99761493"
                           z3="4.25337"
                           zFract="0.19142079"/>
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                           x3="-0.02519"
                           xFract="-0.0029846"
                           y3="-0.03939"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.46">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.00490166"
                           y3="4.28022"
                           yFract="0.50713507"
                           z3="10.07268"
                           zFract="0.45331593"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2111"
                           xFract="0.4989455"
                           y3="4.22839"
                           yFract="0.50099408"
                           z3="6.34881"
                           zFract="0.28572502"/>
                     <atom elementType="Ni"
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                           x3="0.00953"
                           xFract="0.00112915"
                           y3="0.02954"
                           yFract="0.0035"
                           z3="6.39733"
                           zFract="0.28790864"/>
                     <atom elementType="Ni"
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                           x3="2.14334"
                           xFract="0.25395024"
                           y3="4.24738"
                           yFract="0.50324408"
                           z3="8.50423"
                           zFract="0.38272862"/>
                     <atom elementType="Ni"
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                           x3="2.12299"
                           xFract="0.2515391"
                           y3="4.19943"
                           yFract="0.4975628"
                           z3="4.23744"
                           zFract="0.19070387"/>
                     <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="a8"
                           x3="2.08654"
                           xFract="0.24722038"
                           y3="2.12807"
                           yFract="0.252141"
                           z3="6.39214"
                           zFract="0.28767507"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00037"
                           xFract="-0.00004384"
                           y3="6.34154"
                           yFract="0.7513673"
                           z3="4.24997"
                           zFract="0.19126778"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21092"
                           xFract="0.49892417"
                           y3="6.33643"
                           yFract="0.75076185"
                           z3="8.46113"
                           zFract="0.38078893"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35388"
                           xFract="0.75282938"
                           y3="8.40695"
                           yFract="0.99608412"
                           z3="4.23455"
                           zFract="0.19057381"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03474"
                           xFract="0.00411611"
                           y3="2.08037"
                           yFract="0.24648934"
                           z3="4.20088"
                           zFract="0.18905851"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20089"
                           xFract="0.49773578"
                           y3="2.10135"
                           yFract="0.24897512"
                           z3="4.24915"
                           zFract="0.19123087"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36839"
                           xFract="0.75454858"
                           y3="2.12952"
                           yFract="0.2523128"
                           z3="6.36725"
                           zFract="0.28655491"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19034"
                           xFract="0.49648578"
                           y3="2.13917"
                           yFract="0.25345616"
                           z3="8.40036"
                           zFract="0.37805401"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08511"
                           xFract="0.24705095"
                           y3="8.40383"
                           yFract="0.99571445"
                           z3="4.23787"
                           zFract="0.19072322"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00983"
                           xFract="0.00116469"
                           y3="2.08108"
                           yFract="0.24657346"
                           z3="8.58669"
                           zFract="0.38643969"/>
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                           id="a27"
                           x3="6.32314"
                           xFract="0.7491872"
                           y3="4.19786"
                           yFract="0.49737678"
                           z3="4.2082"
                           zFract="0.18938794"/>
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                           id="a28"
                           x3="2.11041"
                           xFract="0.25004858"
                           y3="6.32591"
                           yFract="0.7495154"
                           z3="6.39776"
                           zFract="0.28792799"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="6.34051"
                           xFract="0.75124526"
                           y3="6.35301"
                           yFract="0.7527263"
                           z3="6.39046"
                           zFract="0.28759946"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="4.22037"
                           xFract="0.50004384"
                           y3="6.32598"
                           yFract="0.7495237"
                           z3="4.23285"
                           zFract="0.1904973"/>
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                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74869076"
                           y3="0.02412"
                           yFract="0.00285782"
                           z3="8.48337"
                           zFract="0.38178983"/>
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                           id="a36"
                           x3="6.24688"
                           xFract="0.74015166"
                           y3="4.2313"
                           yFract="0.50133886"
                           z3="8.48259"
                           zFract="0.38175473"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10296"
                           xFract="0.24916588"
                           y3="8.43363"
                           yFract="0.99924526"
                           z3="8.49858"
                           zFract="0.38247435"/>
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                           xFract="0.4977891"
                           y3="-0.00242"
                           yFract="-0.00028673"
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                           zFract="0.28683213"/>
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                           xFract="-0.00043009"
                           y3="4.21047"
                           yFract="0.49887085"
                           z3="6.21898"
                           zFract="0.27988209"/>
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                           xFract="0.99959479"
                           y3="6.39333"
                           yFract="0.75750355"
                           z3="8.52627"
                           zFract="0.38372052"/>
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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="8.42286"
                           xFract="0.99796919"
                           y3="2.13627"
                           yFract="0.25311256"
                           z3="6.2685"
                           zFract="0.28211071"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24533531"
                           y3="0.18096"
                           yFract="0.02144076"
                           z3="6.40543"
                           zFract="0.28827318"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99883886"
                           y3="8.41988"
                           yFract="0.99761611"
                           z3="4.25349"
                           zFract="0.19142619"/>
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                           y3="-0.03955"
                           yFract="-0.00468602"
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                           zFract="0.38436904"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.04125"
                           xFract="0.00488744"
                           y3="4.28382"
                           yFract="0.50756161"
                           z3="10.07415"
                           zFract="0.45338209"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21138"
                           xFract="0.49897867"
                           y3="4.2283"
                           yFract="0.50098341"
                           z3="6.34926"
                           zFract="0.28574527"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00927"
                           xFract="0.00109834"
                           y3="0.02964"
                           yFract="0.00351185"
                           z3="6.39794"
                           zFract="0.28793609"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1430"
                           xFract="0.25390995"
                           y3="4.24765"
                           yFract="0.50327607"
                           z3="8.50518"
                           zFract="0.38277138"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1230"
                           xFract="0.25154028"
                           y3="4.19954"
                           yFract="0.49757583"
                           z3="4.23771"
                           zFract="0.19071602"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08632"
                           xFract="0.24719431"
                           y3="2.12841"
                           yFract="0.25218128"
                           z3="6.39315"
                           zFract="0.28772052"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00018"
                           xFract="-0.00002133"
                           y3="6.34168"
                           yFract="0.75138389"
                           z3="4.25053"
                           zFract="0.19129298"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21074"
                           xFract="0.49890284"
                           y3="6.33618"
                           yFract="0.75073223"
                           z3="8.46191"
                           zFract="0.38082403"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35356"
                           xFract="0.75279147"
                           y3="8.40688"
                           yFract="0.99607583"
                           z3="4.2348"
                           zFract="0.19058506"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03499"
                           xFract="0.00414573"
                           y3="2.08023"
                           yFract="0.24647275"
                           z3="4.20138"
                           zFract="0.18908101"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20088"
                           xFract="0.4977346"
                           y3="2.10119"
                           yFract="0.24895616"
                           z3="4.24959"
                           zFract="0.19125068"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36826"
                           xFract="0.75453318"
                           y3="2.12939"
                           yFract="0.25229739"
                           z3="6.36837"
                           zFract="0.28660531"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19004"
                           xFract="0.49645024"
                           y3="2.13901"
                           yFract="0.2534372"
                           z3="8.40119"
                           zFract="0.37809136"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08527"
                           xFract="0.24706991"
                           y3="8.40399"
                           yFract="0.99573341"
                           z3="4.23804"
                           zFract="0.19073087"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00972"
                           xFract="0.00115166"
                           y3="2.08196"
                           yFract="0.24667773"
                           z3="8.5887"
                           zFract="0.38653015"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32285"
                           xFract="0.74915284"
                           y3="4.19783"
                           yFract="0.49737322"
                           z3="4.20882"
                           zFract="0.18941584"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11063"
                           xFract="0.25007464"
                           y3="6.32602"
                           yFract="0.74952844"
                           z3="6.39857"
                           zFract="0.28796445"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34023"
                           xFract="0.75121209"
                           y3="6.35312"
                           yFract="0.75273934"
                           z3="6.39125"
                           zFract="0.28763501"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2202"
                           xFract="0.5000237"
                           y3="6.32601"
                           yFract="0.74952725"
                           z3="4.23338"
                           zFract="0.19052115"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3188"
                           xFract="0.74867299"
                           y3="0.02408"
                           yFract="0.00285308"
                           z3="8.48373"
                           zFract="0.38180603"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24738"
                           xFract="0.7402109"
                           y3="4.23136"
                           yFract="0.50134597"
                           z3="8.48333"
                           zFract="0.38178803"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10286"
                           xFract="0.24915403"
                           y3="8.43391"
                           yFract="0.99927844"
                           z3="8.49898"
                           zFract="0.38249235"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20126"
                           xFract="0.49777962"
                           y3="-0.00267"
                           yFract="-0.00031635"
                           z3="6.37286"
                           zFract="0.28680738"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00361"
                           xFract="-0.00042773"
                           y3="4.21066"
                           yFract="0.49889336"
                           z3="6.21888"
                           zFract="0.27987759"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43647"
                           xFract="0.99958175"
                           y3="6.39377"
                           yFract="0.75755569"
                           z3="8.52618"
                           zFract="0.38371647"/>
                     <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="8.42293"
                           xFract="0.99797749"
                           y3="2.13655"
                           yFract="0.25314573"
                           z3="6.26909"
                           zFract="0.28213726"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.0707"
                           xFract="0.2453436"
                           y3="0.18072"
                           yFract="0.02141232"
                           z3="6.40612"
                           zFract="0.28830423"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42975"
                           xFract="0.99878555"
                           y3="8.4198"
                           yFract="0.99760664"
                           z3="4.25376"
                           zFract="0.19143834"/>
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                           id="a48"
                           x3="-0.02468"
                           xFract="-0.00292417"
                           y3="-0.03954"
                           yFract="-0.00468483"
                           z3="8.54137"
                           zFract="0.38440009"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25077962"
                           y3="2.20226"
                           yFract="0.26093128"
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                           zFract="0.19587579"/>
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                           xFract="0.24692536"
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                           yFract="0.25606398"
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                           zFract="0.38024977"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50530213"
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                           yFract="0.2536481"
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                           zFract="0.28610621"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           xFract="0.00487204"
                           y3="4.28707"
                           yFract="0.50794668"
                           z3="10.07675"
                           zFract="0.4534991"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21143"
                           xFract="0.4989846"
                           y3="4.22831"
                           yFract="0.5009846"
                           z3="6.35011"
                           zFract="0.28578353"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00919"
                           xFract="0.00108886"
                           y3="0.03004"
                           yFract="0.00355924"
                           z3="6.39816"
                           zFract="0.28794599"/>
                     <atom elementType="Ni"
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                           x3="2.14284"
                           xFract="0.253891"
                           y3="4.24806"
                           yFract="0.50332464"
                           z3="8.50581"
                           zFract="0.38279973"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12289"
                           xFract="0.25152725"
                           y3="4.19982"
                           yFract="0.497609"
                           z3="4.23854"
                           zFract="0.19075338"/>
                     <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="a8"
                           x3="2.08561"
                           xFract="0.24711019"
                           y3="2.12896"
                           yFract="0.25224645"
                           z3="6.39392"
                           zFract="0.28775518"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00012"
                           xFract="0.00001422"
                           y3="6.34188"
                           yFract="0.75140758"
                           z3="4.25098"
                           zFract="0.19131323"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21046"
                           xFract="0.49886967"
                           y3="6.33591"
                           yFract="0.75070024"
                           z3="8.46254"
                           zFract="0.38085239"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35371"
                           xFract="0.75280924"
                           y3="8.40711"
                           yFract="0.99610308"
                           z3="4.23508"
                           zFract="0.19059766"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03516"
                           xFract="0.00416588"
                           y3="2.08004"
                           yFract="0.24645024"
                           z3="4.20201"
                           zFract="0.18910936"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20074"
                           xFract="0.49771801"
                           y3="2.10116"
                           yFract="0.24895261"
                           z3="4.25002"
                           zFract="0.19127003"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36858"
                           xFract="0.75457109"
                           y3="2.12921"
                           yFract="0.25227607"
                           z3="6.36942"
                           zFract="0.28665257"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18995"
                           xFract="0.49643957"
                           y3="2.13882"
                           yFract="0.25341469"
                           z3="8.40194"
                           zFract="0.37812511"/>
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                           id="a22"
                           x3="2.08516"
                           xFract="0.24705687"
                           y3="8.40422"
                           yFract="0.99576066"
                           z3="4.2382"
                           zFract="0.19073807"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="0.00965"
                           xFract="0.00114336"
                           y3="2.08254"
                           yFract="0.24674645"
                           z3="8.59021"
                           zFract="0.38659811"/>
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                           id="a27"
                           x3="6.32262"
                           xFract="0.74912559"
                           y3="4.19764"
                           yFract="0.49735071"
                           z3="4.20937"
                           zFract="0.18944059"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11175"
                           xFract="0.25020735"
                           y3="6.32606"
                           yFract="0.74953318"
                           z3="6.39969"
                           zFract="0.28801485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33985"
                           xFract="0.75116706"
                           y3="6.35326"
                           yFract="0.75275592"
                           z3="6.39246"
                           zFract="0.28768947"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2198"
                           xFract="0.4999763"
                           y3="6.32583"
                           yFract="0.74950592"
                           z3="4.23389"
                           zFract="0.1905441"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.31851"
                           xFract="0.74863863"
                           y3="0.0242"
                           yFract="0.0028673"
                           z3="8.48412"
                           zFract="0.38182358"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24767"
                           xFract="0.74024526"
                           y3="4.23174"
                           yFract="0.501391"
                           z3="8.4842"
                           zFract="0.38182718"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10289"
                           xFract="0.24915758"
                           y3="8.43402"
                           yFract="0.99929147"
                           z3="8.49942"
                           zFract="0.38251215"/>
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                           id="a39"
                           x3="4.20132"
                           xFract="0.49778673"
                           y3="-0.00293"
                           yFract="-0.00034716"
                           z3="6.37319"
                           zFract="0.28682223"/>
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                           x3="-0.00353"
                           xFract="-0.00041825"
                           y3="4.2107"
                           yFract="0.4988981"
                           z3="6.21907"
                           zFract="0.27988614"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43633"
                           xFract="0.99956517"
                           y3="6.39357"
                           yFract="0.75753199"
                           z3="8.52637"
                           zFract="0.38372502"/>
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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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                     <bond atomRefs2="a20 a61" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
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                     <bond atomRefs2="a21 a39" order="S"/>
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                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.04037"
                           xFract="0.00478318"
                           y3="4.30655"
                           yFract="0.51025474"
                           z3="10.09241"
                           zFract="0.45420387"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21173"
                           xFract="0.49902014"
                           y3="4.22841"
                           yFract="0.50099645"
                           z3="6.35522"
                           zFract="0.2860135"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00873"
                           xFract="0.00103436"
                           y3="0.03248"
                           yFract="0.00384834"
                           z3="6.39948"
                           zFract="0.2880054"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1419"
                           xFract="0.25377962"
                           y3="4.2505"
                           yFract="0.50361374"
                           z3="8.5096"
                           zFract="0.3829703"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12224"
                           xFract="0.25145024"
                           y3="4.20147"
                           yFract="0.4978045"
                           z3="4.24347"
                           zFract="0.19097525"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08137"
                           xFract="0.24660782"
                           y3="2.13227"
                           yFract="0.25263863"
                           z3="6.39851"
                           zFract="0.28796175"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0019"
                           xFract="0.00022512"
                           y3="6.34309"
                           yFract="0.75155095"
                           z3="4.25366"
                           zFract="0.19143384"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20876"
                           xFract="0.49866825"
                           y3="6.33427"
                           yFract="0.75050592"
                           z3="8.46632"
                           zFract="0.3810225"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3546"
                           xFract="0.75291469"
                           y3="8.40846"
                           yFract="0.99626303"
                           z3="4.23677"
                           zFract="0.19067372"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03616"
                           xFract="0.00428436"
                           y3="2.07889"
                           yFract="0.24631398"
                           z3="4.20577"
                           zFract="0.18927858"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.19993"
                           xFract="0.49762204"
                           y3="2.10099"
                           yFract="0.24893246"
                           z3="4.25261"
                           zFract="0.19138659"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37053"
                           xFract="0.75480213"
                           y3="2.12816"
                           yFract="0.25215166"
                           z3="6.37571"
                           zFract="0.28693564"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18946"
                           xFract="0.49638152"
                           y3="2.1377"
                           yFract="0.25328199"
                           z3="8.40646"
                           zFract="0.37832853"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08454"
                           xFract="0.24698341"
                           y3="8.4056"
                           yFract="0.99592417"
                           z3="4.2392"
                           zFract="0.19078308"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00924"
                           xFract="0.00109479"
                           y3="2.08599"
                           yFract="0.24715521"
                           z3="8.59933"
                           zFract="0.38700855"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32121"
                           xFract="0.74895853"
                           y3="4.1965"
                           yFract="0.49721564"
                           z3="4.21263"
                           zFract="0.18958731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11852"
                           xFract="0.25100948"
                           y3="6.32629"
                           yFract="0.74956043"
                           z3="6.40641"
                           zFract="0.28831728"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33754"
                           xFract="0.75089336"
                           y3="6.35411"
                           yFract="0.75285664"
                           z3="6.39967"
                           zFract="0.28801395"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21738"
                           xFract="0.49968957"
                           y3="6.3248"
                           yFract="0.74938389"
                           z3="4.23694"
                           zFract="0.19068137"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31672"
                           xFract="0.74842654"
                           y3="0.02491"
                           yFract="0.00295142"
                           z3="8.48646"
                           zFract="0.38192889"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24944"
                           xFract="0.74045498"
                           y3="4.23404"
                           yFract="0.50166351"
                           z3="8.48947"
                           zFract="0.38206436"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10307"
                           xFract="0.24917891"
                           y3="8.43469"
                           yFract="0.99937085"
                           z3="8.50207"
                           zFract="0.38263141"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20171"
                           xFract="0.49783294"
                           y3="-0.00453"
                           yFract="-0.00053673"
                           z3="6.3752"
                           zFract="0.28691269"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00307"
                           xFract="-0.00036374"
                           y3="4.21096"
                           yFract="0.49892891"
                           z3="6.22019"
                           zFract="0.27993654"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43543"
                           xFract="0.99945853"
                           y3="6.3924"
                           yFract="0.75739336"
                           z3="8.52752"
                           zFract="0.38377678"/>
                     <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="8.42329"
                           xFract="0.99802014"
                           y3="2.13702"
                           yFract="0.25320142"
                           z3="6.27468"
                           zFract="0.28238884"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06884"
                           xFract="0.24512322"
                           y3="0.1791"
                           yFract="0.02122038"
                           z3="6.41089"
                           zFract="0.2885189"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42597"
                           xFract="0.99833768"
                           y3="8.41746"
                           yFract="0.99732938"
                           z3="4.25555"
                           zFract="0.1915189"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00283886"
                           y3="-0.0341"
                           yFract="-0.00404028"
                           z3="8.54532"
                           zFract="0.38457786"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2512737"
                           y3="2.20374"
                           yFract="0.26110664"
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                           yFract="0.25627607"
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                           xFract="0.5000"
                           y3="2.1100"
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                           xFract="0.50533649"
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                           yFract="0.25338863"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75403318"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.50331991"
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                           yFract="0.99953673"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75060427"
                           y3="2.09669"
                           yFract="0.24842299"
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                           xFract="0.74891943"
                           y3="2.17763"
                           yFract="0.25801303"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.01500711"
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                           yFract="0.74393602"
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                           zFract="0.28792889"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1042"
                           xFract="0.2493128"
                           y3="4.06577"
                           yFract="0.4817263"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.01923815"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.52">
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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="0.00481398"
                           y3="4.2998"
                           yFract="0.50945498"
                           z3="10.08699"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           y3="4.22837"
                           yFract="0.50099171"
                           z3="6.35345"
                           zFract="0.28593384"/>
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                           xFract="0.00105332"
                           y3="0.03164"
                           yFract="0.00374882"
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                           x3="2.14223"
                           xFract="0.25381872"
                           y3="4.24965"
                           yFract="0.50351303"
                           z3="8.50829"
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                           xFract="0.25147749"
                           y3="4.20089"
                           yFract="0.49773578"
                           z3="4.24176"
                           zFract="0.19089829"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24678199"
                           y3="2.13112"
                           yFract="0.25250237"
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                           zFract="0.28789019"/>
                     <atom elementType="Ni"
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                           xFract="0.00015166"
                           y3="6.34267"
                           yFract="0.75150118"
                           z3="4.25273"
                           zFract="0.19139199"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.20935"
                           xFract="0.49873815"
                           y3="6.33484"
                           yFract="0.75057346"
                           z3="8.46501"
                           zFract="0.38096355"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35429"
                           xFract="0.75287796"
                           y3="8.40799"
                           yFract="0.99620735"
                           z3="4.23619"
                           zFract="0.19064761"/>
                     <atom elementType="Mg"
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                           x3="0.03582"
                           xFract="0.00424408"
                           y3="2.07929"
                           yFract="0.24636137"
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                           zFract="0.18922007"/>
                     <atom elementType="Mg"
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                           y3="2.10105"
                           yFract="0.24893957"
                           z3="4.25171"
                           zFract="0.19134608"/>
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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"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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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="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.12853"
                           yFract="0.2521955"
                           z3="6.37353"
                           zFract="0.28683753"/>
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                           xFract="0.49640166"
                           y3="2.13809"
                           yFract="0.2533282"
                           z3="8.40489"
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                           yFract="0.9958673"
                           z3="4.23886"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="6.3300"
                           yFract="0.7500"
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                           z3="0.0000"
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                           y3="2.0848"
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                           z3="8.59617"
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                           xFract="0.74901659"
                           y3="4.1969"
                           yFract="0.49726303"
                           z3="4.2115"
                           zFract="0.18953645"/>
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                           xFract="0.25073223"
                           y3="6.32621"
                           yFract="0.74955095"
                           z3="6.40408"
                           zFract="0.28821242"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75098815"
                           y3="6.35382"
                           yFract="0.75282227"
                           z3="6.39717"
                           zFract="0.28790144"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4997891"
                           y3="6.32516"
                           yFract="0.74942654"
                           z3="4.23588"
                           zFract="0.19063366"/>
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                           xFract="0.7485"
                           y3="0.02466"
                           yFract="0.0029218"
                           z3="8.48565"
                           zFract="0.38189244"/>
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                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
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                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.04033"
                           xFract="0.00477844"
                           y3="4.30609"
                           yFract="0.51020024"
                           z3="10.09417"
                           zFract="0.45428308"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21146"
                           xFract="0.49898815"
                           y3="4.22769"
                           yFract="0.50091114"
                           z3="6.35549"
                           zFract="0.28602565"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00901"
                           xFract="0.00106754"
                           y3="0.03194"
                           yFract="0.00378436"
                           z3="6.39968"
                           zFract="0.2880144"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.14196"
                           xFract="0.25378673"
                           y3="4.24972"
                           yFract="0.50352133"
                           z3="8.50991"
                           zFract="0.38298425"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12331"
                           xFract="0.25157701"
                           y3="4.20098"
                           yFract="0.49774645"
                           z3="4.24283"
                           zFract="0.19094644"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08262"
                           xFract="0.24675592"
                           y3="2.12962"
                           yFract="0.25232464"
                           z3="6.39844"
                           zFract="0.2879586"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00112"
                           xFract="0.0001327"
                           y3="6.34253"
                           yFract="0.7514846"
                           z3="4.25317"
                           zFract="0.19141179"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20888"
                           xFract="0.49868246"
                           y3="6.33458"
                           yFract="0.75054265"
                           z3="8.46647"
                           zFract="0.38102925"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35437"
                           xFract="0.75288744"
                           y3="8.40817"
                           yFract="0.99622867"
                           z3="4.23682"
                           zFract="0.19067597"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03598"
                           xFract="0.00426303"
                           y3="2.07932"
                           yFract="0.24636493"
                           z3="4.2051"
                           zFract="0.18924842"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20022"
                           xFract="0.4976564"
                           y3="2.10131"
                           yFract="0.24897038"
                           z3="4.25274"
                           zFract="0.19139244"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37039"
                           xFract="0.75478555"
                           y3="2.12848"
                           yFract="0.25218957"
                           z3="6.37544"
                           zFract="0.28692349"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1897"
                           xFract="0.49640995"
                           y3="2.13826"
                           yFract="0.25334834"
                           z3="8.40578"
                           zFract="0.37829793"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08431"
                           xFract="0.24695616"
                           y3="8.4055"
                           yFract="0.99591232"
                           z3="4.23944"
                           zFract="0.19079388"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00936"
                           xFract="0.001109"
                           y3="2.08556"
                           yFract="0.24710427"
                           z3="8.59903"
                           zFract="0.38699505"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32161"
                           xFract="0.74900592"
                           y3="4.19663"
                           yFract="0.49723104"
                           z3="4.21232"
                           zFract="0.18957336"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11502"
                           xFract="0.25059479"
                           y3="6.32626"
                           yFract="0.74955687"
                           z3="6.40571"
                           zFract="0.28828578"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33782"
                           xFract="0.75092654"
                           y3="6.35385"
                           yFract="0.75282583"
                           z3="6.39859"
                           zFract="0.28796535"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21778"
                           xFract="0.49973697"
                           y3="6.32505"
                           yFract="0.74941351"
                           z3="4.23606"
                           zFract="0.19064176"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31731"
                           xFract="0.74849645"
                           y3="0.0250"
                           yFract="0.00296209"
                           z3="8.48704"
                           zFract="0.381955"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24898"
                           xFract="0.74040047"
                           y3="4.23336"
                           yFract="0.50158294"
                           z3="8.48997"
                           zFract="0.38208686"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10274"
                           xFract="0.24913981"
                           y3="8.4346"
                           yFract="0.99936019"
                           z3="8.50238"
                           zFract="0.38264536"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20155"
                           xFract="0.49781398"
                           y3="-0.0035"
                           yFract="-0.00041469"
                           z3="6.37637"
                           zFract="0.28696535"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00336"
                           xFract="-0.0003981"
                           y3="4.21113"
                           yFract="0.49894905"
                           z3="6.22054"
                           zFract="0.2799523"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43541"
                           xFract="0.99945616"
                           y3="6.39369"
                           yFract="0.75754621"
                           z3="8.5277"
                           zFract="0.38378488"/>
                     <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="8.42318"
                           xFract="0.99800711"
                           y3="2.13675"
                           yFract="0.25316943"
                           z3="6.27429"
                           zFract="0.28237129"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06833"
                           xFract="0.2450628"
                           y3="0.18029"
                           yFract="0.02136137"
                           z3="6.41037"
                           zFract="0.2884955"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.42687"
                           xFract="0.99844431"
                           y3="8.41816"
                           yFract="0.99741232"
                           z3="4.25553"
                           zFract="0.191518"/>
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                           id="a48"
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                           xFract="-0.00291232"
                           y3="-0.03492"
                           yFract="-0.00413744"
                           z3="8.54472"
                           zFract="0.38455086"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25106398"
                           y3="2.20356"
                           yFract="0.26108531"
                           z3="4.35457"
                           zFract="0.19597525"/>
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                           xFract="0.24647749"
                           y3="2.16379"
                           yFract="0.25637322"
                           z3="8.45889"
                           zFract="0.38068812"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="4.26481"
                           xFract="0.50530924"
                           y3="2.13969"
                           yFract="0.25351777"
                           z3="6.3600"
                           zFract="0.28622862"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75408531"
                           y3="0.02799"
                           yFract="0.00331635"
                           z3="6.35166"
                           zFract="0.28585329"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5033519"
                           y3="8.43567"
                           yFract="0.99948697"
                           z3="4.27744"
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                     <atom elementType="O"
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                           xFract="0.50044194"
                           y3="0.0326"
                           yFract="0.00386256"
                           z3="8.53968"
                           zFract="0.38432403"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
                           x3="6.33569"
                           xFract="0.75067417"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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               <molecule id="calculation.position.56">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25212085"
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                           yFract="0.75052133"
                           z3="8.46812"
                           zFract="0.38110351"/>
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                           y3="8.40823"
                           yFract="0.99623578"
                           z3="4.23753"
                           zFract="0.19070792"/>
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                           y3="2.07956"
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                           y3="0.0000"
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                     <bond atomRefs2="a35 a55" 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.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.0392"
                           xFract="0.00464455"
                           y3="4.32443"
                           yFract="0.51237322"
                           z3="10.10514"
                           zFract="0.45477678"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21078"
                           xFract="0.49890758"
                           y3="4.22571"
                           yFract="0.50067654"
                           z3="6.36114"
                           zFract="0.28627993"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00928"
                           xFract="0.00109953"
                           y3="0.03224"
                           yFract="0.00381991"
                           z3="6.40166"
                           zFract="0.28810351"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.14134"
                           xFract="0.25371327"
                           y3="4.24918"
                           yFract="0.50345735"
                           z3="8.51478"
                           zFract="0.38320342"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12569"
                           xFract="0.251859"
                           y3="4.20104"
                           yFract="0.49775355"
                           z3="4.24512"
                           zFract="0.1910495"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08275"
                           xFract="0.24677133"
                           y3="2.12533"
                           yFract="0.25181635"
                           z3="6.40276"
                           zFract="0.28815302"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00008"
                           xFract="0.00000948"
                           y3="6.34164"
                           yFract="0.75137915"
                           z3="4.25389"
                           zFract="0.19144419"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20774"
                           xFract="0.49854739"
                           y3="6.33411"
                           yFract="0.75048697"
                           z3="8.4706"
                           zFract="0.38121512"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35429"
                           xFract="0.75287796"
                           y3="8.40831"
                           yFract="0.99624526"
                           z3="4.23861"
                           zFract="0.19075653"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03615"
                           xFract="0.00428318"
                           y3="2.07992"
                           yFract="0.24643602"
                           z3="4.20633"
                           zFract="0.18930378"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20046"
                           xFract="0.49768483"
                           y3="2.10218"
                           yFract="0.24907346"
                           z3="4.25567"
                           zFract="0.1915243"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37168"
                           xFract="0.75493839"
                           y3="2.12869"
                           yFract="0.25221445"
                           z3="6.38039"
                           zFract="0.28714626"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18999"
                           xFract="0.49644431"
                           y3="2.13932"
                           yFract="0.25347393"
                           z3="8.40824"
                           zFract="0.37840864"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08306"
                           xFract="0.24680806"
                           y3="8.40639"
                           yFract="0.99601777"
                           z3="4.2412"
                           zFract="0.19087309"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00957"
                           xFract="0.00113389"
                           y3="2.08729"
                           yFract="0.24730924"
                           z3="8.60703"
                           zFract="0.38735509"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32171"
                           xFract="0.74901777"
                           y3="4.19608"
                           yFract="0.49716588"
                           z3="4.2144"
                           zFract="0.18966697"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11025"
                           xFract="0.25002962"
                           y3="6.32634"
                           yFract="0.74956635"
                           z3="6.40942"
                           zFract="0.28845275"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33652"
                           xFract="0.75077251"
                           y3="6.35368"
                           yFract="0.75280569"
                           z3="6.40158"
                           zFract="0.28809991"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21702"
                           xFract="0.49964692"
                           y3="6.32513"
                           yFract="0.74942299"
                           z3="4.23608"
                           zFract="0.19064266"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3176"
                           xFract="0.74853081"
                           y3="0.02594"
                           yFract="0.00307346"
                           z3="8.49147"
                           zFract="0.38215437"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24911"
                           xFract="0.74041588"
                           y3="4.23332"
                           yFract="0.5015782"
                           z3="8.49709"
                           zFract="0.38240729"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10179"
                           xFract="0.24902725"
                           y3="8.43492"
                           yFract="0.9993981"
                           z3="8.50617"
                           zFract="0.38281593"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20128"
                           xFract="0.49778199"
                           y3="-0.00174"
                           yFract="-0.00020616"
                           z3="6.38211"
                           zFract="0.28722367"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00386"
                           xFract="-0.00045735"
                           y3="4.21186"
                           yFract="0.49903555"
                           z3="6.2227"
                           zFract="0.2800495"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.4343"
                           xFract="0.99932464"
                           y3="6.39724"
                           yFract="0.75796682"
                           z3="8.52947"
                           zFract="0.38386454"/>
                     <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="8.42308"
                           xFract="0.99799526"
                           y3="2.13628"
                           yFract="0.25311374"
                           z3="6.27752"
                           zFract="0.28251665"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.06533"
                           xFract="0.24470735"
                           y3="0.18242"
                           yFract="0.02161374"
                           z3="6.41268"
                           zFract="0.28859946"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42697"
                           xFract="0.99845616"
                           y3="8.41873"
                           yFract="0.99747986"
                           z3="4.25695"
                           zFract="0.19158191"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02601"
                           xFract="-0.00308175"
                           y3="-0.03291"
                           yFract="-0.00389929"
                           z3="8.5459"
                           zFract="0.38460396"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.1165"
                           xFract="0.25077014"
                           y3="2.20407"
                           yFract="0.26114573"
                           z3="4.35678"
                           zFract="0.19607471"/>
                     <atom elementType="O"
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                           x3="2.0758"
                           xFract="0.24594787"
                           y3="2.16805"
                           yFract="0.25687796"
                           z3="8.46638"
                           zFract="0.3810252"/>
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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="4.26433"
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                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" 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.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.03966"
                           xFract="0.00469905"
                           y3="4.31699"
                           yFract="0.51149171"
                           z3="10.10069"
                           zFract="0.45457651"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21106"
                           xFract="0.49894076"
                           y3="4.22651"
                           yFract="0.50077133"
                           z3="6.35885"
                           zFract="0.28617687"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00917"
                           xFract="0.00108649"
                           y3="0.03212"
                           yFract="0.00380569"
                           z3="6.40086"
                           zFract="0.28806751"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.14159"
                           xFract="0.25374289"
                           y3="4.2494"
                           yFract="0.50348341"
                           z3="8.5128"
                           zFract="0.38311431"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12472"
                           xFract="0.25174408"
                           y3="4.20102"
                           yFract="0.49775118"
                           z3="4.24419"
                           zFract="0.19100765"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.0827"
                           xFract="0.2467654"
                           y3="2.12707"
                           yFract="0.25202251"
                           z3="6.40101"
                           zFract="0.28807426"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0005"
                           xFract="0.00005924"
                           y3="6.3420"
                           yFract="0.7514218"
                           z3="4.2536"
                           zFract="0.19143114"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2082"
                           xFract="0.4986019"
                           y3="6.3343"
                           yFract="0.75050948"
                           z3="8.46892"
                           zFract="0.38113951"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35432"
                           xFract="0.75288152"
                           y3="8.40826"
                           yFract="0.99623934"
                           z3="4.23788"
                           zFract="0.19072367"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03608"
                           xFract="0.00427488"
                           y3="2.07968"
                           yFract="0.24640758"
                           z3="4.20583"
                           zFract="0.18928128"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20036"
                           xFract="0.49767299"
                           y3="2.10182"
                           yFract="0.24903081"
                           z3="4.25448"
                           zFract="0.19147075"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37116"
                           xFract="0.75487678"
                           y3="2.1286"
                           yFract="0.25220379"
                           z3="6.37839"
                           zFract="0.28705626"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18988"
                           xFract="0.49643128"
                           y3="2.13889"
                           yFract="0.25342299"
                           z3="8.40724"
                           zFract="0.37836364"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08357"
                           xFract="0.24686848"
                           y3="8.40603"
                           yFract="0.99597512"
                           z3="4.24048"
                           zFract="0.19084068"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00948"
                           xFract="0.00112322"
                           y3="2.08659"
                           yFract="0.2472263"
                           z3="8.60379"
                           zFract="0.38720927"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32167"
                           xFract="0.74901303"
                           y3="4.1963"
                           yFract="0.49719194"
                           z3="4.21356"
                           zFract="0.18962916"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11218"
                           xFract="0.25025829"
                           y3="6.32631"
                           yFract="0.7495628"
                           z3="6.40791"
                           zFract="0.28838479"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33704"
                           xFract="0.75083412"
                           y3="6.35375"
                           yFract="0.75281398"
                           z3="6.40037"
                           zFract="0.28804545"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21733"
                           xFract="0.49968365"
                           y3="6.3251"
                           yFract="0.74941943"
                           z3="4.23607"
                           zFract="0.19064221"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31748"
                           xFract="0.74851659"
                           y3="0.02556"
                           yFract="0.00302844"
                           z3="8.48967"
                           zFract="0.38207336"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24906"
                           xFract="0.74040995"
                           y3="4.23334"
                           yFract="0.50158057"
                           z3="8.4942"
                           zFract="0.38227723"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10218"
                           xFract="0.24907346"
                           y3="8.43479"
                           yFract="0.9993827"
                           z3="8.50463"
                           zFract="0.38274662"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20139"
                           xFract="0.49779502"
                           y3="-0.00245"
                           yFract="-0.00029028"
                           z3="6.37978"
                           zFract="0.28711881"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00366"
                           xFract="-0.00043365"
                           y3="4.21156"
                           yFract="0.4990"
                           z3="6.22182"
                           zFract="0.2800099"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43475"
                           xFract="0.99937796"
                           y3="6.3958"
                           yFract="0.75779621"
                           z3="8.52875"
                           zFract="0.38383213"/>
                     <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="8.42312"
                           xFract="0.9980"
                           y3="2.13647"
                           yFract="0.25313626"
                           z3="6.27621"
                           zFract="0.2824577"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06655"
                           xFract="0.2448519"
                           y3="0.18155"
                           yFract="0.02151066"
                           z3="6.41174"
                           zFract="0.28855716"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.42693"
                           xFract="0.99845142"
                           y3="8.4185"
                           yFract="0.99745261"
                           z3="4.25638"
                           zFract="0.19155626"/>
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                           id="a48"
                           x3="-0.02543"
                           xFract="-0.00301303"
                           y3="-0.03373"
                           yFract="-0.00399645"
                           z3="8.54542"
                           zFract="0.38458236"/>
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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.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           xFract="0.00469076"
                           y3="4.31747"
                           yFract="0.51154858"
                           z3="10.10045"
                           zFract="0.45456571"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21098"
                           xFract="0.49893128"
                           y3="4.22662"
                           yFract="0.50078436"
                           z3="6.35885"
                           zFract="0.28617687"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0091"
                           xFract="0.0010782"
                           y3="0.03207"
                           yFract="0.00379976"
                           z3="6.4009"
                           zFract="0.28806931"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.14156"
                           xFract="0.25373934"
                           y3="4.24931"
                           yFract="0.50347275"
                           z3="8.51303"
                           zFract="0.38312466"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12449"
                           xFract="0.25171682"
                           y3="4.20099"
                           yFract="0.49774763"
                           z3="4.24414"
                           zFract="0.1910054"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08266"
                           xFract="0.24676066"
                           y3="2.12775"
                           yFract="0.25210308"
                           z3="6.40111"
                           zFract="0.28807876"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00044"
                           xFract="0.00005213"
                           y3="6.34193"
                           yFract="0.75141351"
                           z3="4.2535"
                           zFract="0.19142664"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20819"
                           xFract="0.49860071"
                           y3="6.33435"
                           yFract="0.7505154"
                           z3="8.46899"
                           zFract="0.38114266"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35427"
                           xFract="0.75287559"
                           y3="8.40818"
                           yFract="0.99622986"
                           z3="4.23793"
                           zFract="0.19072592"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03599"
                           xFract="0.00426422"
                           y3="2.0798"
                           yFract="0.2464218"
                           z3="4.20582"
                           zFract="0.18928083"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20036"
                           xFract="0.49767299"
                           y3="2.10182"
                           yFract="0.24903081"
                           z3="4.25454"
                           zFract="0.19147345"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37119"
                           xFract="0.75488033"
                           y3="2.12868"
                           yFract="0.25221327"
                           z3="6.37842"
                           zFract="0.28705761"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18983"
                           xFract="0.49642536"
                           y3="2.13903"
                           yFract="0.25343957"
                           z3="8.4075"
                           zFract="0.37837534"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.0836"
                           xFract="0.24687204"
                           y3="8.40598"
                           yFract="0.99596919"
                           z3="4.24052"
                           zFract="0.19084248"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="0.00946"
                           xFract="0.00112085"
                           y3="2.08672"
                           yFract="0.24724171"
                           z3="8.60398"
                           zFract="0.38721782"/>
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                           id="a27"
                           x3="6.32172"
                           xFract="0.74901896"
                           y3="4.19636"
                           yFract="0.49719905"
                           z3="4.21359"
                           zFract="0.18963051"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11244"
                           xFract="0.2502891"
                           y3="6.3263"
                           yFract="0.74956161"
                           z3="6.4078"
                           zFract="0.28837984"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33703"
                           xFract="0.75083294"
                           y3="6.3537"
                           yFract="0.75280806"
                           z3="6.40026"
                           zFract="0.2880405"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21741"
                           xFract="0.49969313"
                           y3="6.3252"
                           yFract="0.74943128"
                           z3="4.2361"
                           zFract="0.19064356"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.31751"
                           xFract="0.74852014"
                           y3="0.0256"
                           yFract="0.00303318"
                           z3="8.48986"
                           zFract="0.38208191"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24911"
                           xFract="0.74041588"
                           y3="4.23334"
                           yFract="0.50158057"
                           z3="8.49453"
                           zFract="0.38229208"/>
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                           id="a37"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.10211"
                           xFract="0.24906517"
                           y3="8.43481"
                           yFract="0.99938507"
                           z3="8.50479"
                           zFract="0.38275383"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20135"
                           xFract="0.49779028"
                           y3="-0.00251"
                           yFract="-0.00029739"
                           z3="6.37986"
                           zFract="0.28712241"/>
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                           x3="-0.00367"
                           xFract="-0.00043483"
                           y3="4.2115"
                           yFract="0.49899289"
                           z3="6.22185"
                           zFract="0.28001125"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43466"
                           xFract="0.9993673"
                           y3="6.39595"
                           yFract="0.75781398"
                           z3="8.52889"
                           zFract="0.38383843"/>
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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="0.9980"
                           y3="2.13652"
                           yFract="0.25314218"
                           z3="6.27616"
                           zFract="0.28245545"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.06664"
                           xFract="0.24486256"
                           y3="0.18133"
                           yFract="0.0214846"
                           z3="6.41185"
                           zFract="0.28856211"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" 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.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.03938"
                           xFract="0.00466588"
                           y3="4.31892"
                           yFract="0.51172038"
                           z3="10.1004"
                           zFract="0.45456346"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21076"
                           xFract="0.49890521"
                           y3="4.22702"
                           yFract="0.50083175"
                           z3="6.35881"
                           zFract="0.28617507"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00888"
                           xFract="0.00105213"
                           y3="0.03192"
                           yFract="0.00378199"
                           z3="6.40102"
                           zFract="0.28807471"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.14145"
                           xFract="0.2537263"
                           y3="4.24905"
                           yFract="0.50344194"
                           z3="8.51377"
                           zFract="0.38315797"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12375"
                           xFract="0.25162915"
                           y3="4.20088"
                           yFract="0.4977346"
                           z3="4.24394"
                           zFract="0.1909964"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08255"
                           xFract="0.24674763"
                           y3="2.12983"
                           yFract="0.25234953"
                           z3="6.40145"
                           zFract="0.28809406"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00026"
                           xFract="0.00003081"
                           y3="6.34174"
                           yFract="0.751391"
                           z3="4.25317"
                           zFract="0.19141179"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20816"
                           xFract="0.49859716"
                           y3="6.33452"
                           yFract="0.75053555"
                           z3="8.4692"
                           zFract="0.38115212"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35411"
                           xFract="0.75285664"
                           y3="8.40793"
                           yFract="0.99620024"
                           z3="4.23808"
                           zFract="0.19073267"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03567"
                           xFract="0.0042263"
                           y3="2.08018"
                           yFract="0.24646682"
                           z3="4.20576"
                           zFract="0.18927813"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20034"
                           xFract="0.49767062"
                           y3="2.10182"
                           yFract="0.24903081"
                           z3="4.25474"
                           zFract="0.19148245"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37127"
                           xFract="0.75488981"
                           y3="2.12895"
                           yFract="0.25224526"
                           z3="6.37849"
                           zFract="0.28706076"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18969"
                           xFract="0.49640877"
                           y3="2.1395"
                           yFract="0.25349526"
                           z3="8.40838"
                           zFract="0.37841494"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.0837"
                           xFract="0.24688389"
                           y3="8.40579"
                           yFract="0.99594668"
                           z3="4.24067"
                           zFract="0.19084923"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0094"
                           xFract="0.00111374"
                           y3="2.08718"
                           yFract="0.24729621"
                           z3="8.6046"
                           zFract="0.38724572"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32188"
                           xFract="0.74903791"
                           y3="4.19656"
                           yFract="0.49722275"
                           z3="4.2137"
                           zFract="0.18963546"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11326"
                           xFract="0.25038626"
                           y3="6.32626"
                           yFract="0.74955687"
                           z3="6.4074"
                           zFract="0.28836184"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33701"
                           xFract="0.75083057"
                           y3="6.35353"
                           yFract="0.75278791"
                           z3="6.39988"
                           zFract="0.2880234"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21767"
                           xFract="0.49972393"
                           y3="6.32551"
                           yFract="0.74946801"
                           z3="4.23617"
                           zFract="0.19064671"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31756"
                           xFract="0.74852607"
                           y3="0.02571"
                           yFract="0.00304621"
                           z3="8.49048"
                           zFract="0.38210981"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.24928"
                           xFract="0.74043602"
                           y3="4.23338"
                           yFract="0.50158531"
                           z3="8.49561"
                           zFract="0.38234068"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1019"
                           xFract="0.24904028"
                           y3="8.43488"
                           yFract="0.99939336"
                           z3="8.50529"
                           zFract="0.38277633"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20122"
                           xFract="0.49777488"
                           y3="-0.00267"
                           yFract="-0.00031635"
                           z3="6.38011"
                           zFract="0.28713366"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00374"
                           xFract="-0.00044313"
                           y3="4.21132"
                           yFract="0.49897156"
                           z3="6.22193"
                           zFract="0.28001485"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43436"
                           xFract="0.99933175"
                           y3="6.39636"
                           yFract="0.75786256"
                           z3="8.52934"
                           zFract="0.38385869"/>
                     <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="8.42311"
                           xFract="0.99799882"
                           y3="2.13668"
                           yFract="0.25316114"
                           z3="6.27598"
                           zFract="0.28244734"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06698"
                           xFract="0.24490284"
                           y3="0.18065"
                           yFract="0.02140403"
                           z3="6.4122"
                           zFract="0.28857786"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42743"
                           xFract="0.99851066"
                           y3="8.4188"
                           yFract="0.99748815"
                           z3="4.25636"
                           zFract="0.19155536"/>
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                           id="a48"
                           x3="-0.02543"
                           xFract="-0.00301303"
                           y3="-0.03462"
                           yFract="-0.0041019"
                           z3="8.54541"
                           zFract="0.38458191"/>
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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="0.25089929"
                           y3="2.20346"
                           yFract="0.26107346"
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                           zFract="0.19605671"/>
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                           xFract="0.24616825"
                           y3="2.16632"
                           yFract="0.25667299"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50528791"
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                           yFract="0.25365284"
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                           zFract="0.28644464"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.0000"
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                           xFract="0.74909242"
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                           yFract="0.25825118"
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                           yFract="0.7500"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.24933057"
                           y3="4.0669"
                           yFract="0.48186019"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.00464573"
                           y3="4.32007"
                           yFract="0.51185664"
                           z3="10.10184"
                           zFract="0.45462826"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21057"
                           xFract="0.4988827"
                           y3="4.22743"
                           yFract="0.50088033"
                           z3="6.35868"
                           zFract="0.28616922"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00869"
                           xFract="0.00102962"
                           y3="0.03176"
                           yFract="0.00376303"
                           z3="6.4011"
                           zFract="0.28807831"/>
                     <atom elementType="Ni"
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                           x3="2.14135"
                           xFract="0.25371445"
                           y3="4.24881"
                           yFract="0.50341351"
                           z3="8.51449"
                           zFract="0.38319037"/>
                     <atom elementType="Ni"
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                           x3="2.1231"
                           xFract="0.25155213"
                           y3="4.20075"
                           yFract="0.49771919"
                           z3="4.24371"
                           zFract="0.19098605"/>
                     <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="2.0825"
                           xFract="0.24674171"
                           y3="2.13147"
                           yFract="0.25254384"
                           z3="6.40173"
                           zFract="0.28810666"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0001"
                           xFract="0.00001185"
                           y3="6.34158"
                           yFract="0.75137204"
                           z3="4.25285"
                           zFract="0.19139739"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20816"
                           xFract="0.49859716"
                           y3="6.33469"
                           yFract="0.75055569"
                           z3="8.46935"
                           zFract="0.38115887"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35397"
                           xFract="0.75284005"
                           y3="8.4077"
                           yFract="0.99617299"
                           z3="4.23821"
                           zFract="0.19073852"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.03534"
                           xFract="0.0041872"
                           y3="2.08054"
                           yFract="0.24650948"
                           z3="4.20567"
                           zFract="0.18927408"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20032"
                           xFract="0.49766825"
                           y3="2.1018"
                           yFract="0.24902844"
                           z3="4.25492"
                           zFract="0.19149055"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.37128"
                           xFract="0.754891"
                           y3="2.12922"
                           yFract="0.25227725"
                           z3="6.37849"
                           zFract="0.28706076"/>
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                           xFract="0.49639218"
                           y3="2.13993"
                           yFract="0.25354621"
                           z3="8.40921"
                           zFract="0.3784523"/>
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                           x3="2.08383"
                           xFract="0.24689929"
                           y3="8.40562"
                           yFract="0.99592654"
                           z3="4.24082"
                           zFract="0.19085599"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00110545"
                           y3="2.08759"
                           yFract="0.24734479"
                           z3="8.60512"
                           zFract="0.38726913"/>
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                           x3="6.32202"
                           xFract="0.7490545"
                           y3="4.19676"
                           yFract="0.49724645"
                           z3="4.21377"
                           zFract="0.18963861"/>
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                           id="a28"
                           x3="2.11403"
                           xFract="0.25047749"
                           y3="6.32624"
                           yFract="0.7495545"
                           z3="6.40696"
                           zFract="0.28834203"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33702"
                           xFract="0.75083175"
                           y3="6.35337"
                           yFract="0.75276896"
                           z3="6.3995"
                           zFract="0.2880063"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21794"
                           xFract="0.49975592"
                           y3="6.3258"
                           yFract="0.74950237"
                           z3="4.23624"
                           zFract="0.19064986"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74852725"
                           y3="0.02582"
                           yFract="0.00305924"
                           z3="8.49105"
                           zFract="0.38213546"/>
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                           xFract="0.74045735"
                           y3="4.23345"
                           yFract="0.5015936"
                           z3="8.49663"
                           zFract="0.38238659"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24901896"
                           y3="8.43495"
                           yFract="0.99940166"
                           z3="8.50571"
                           zFract="0.38279523"/>
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                           x3="4.20107"
                           xFract="0.49775711"
                           y3="-0.0028"
                           yFract="-0.00033175"
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         <module dictRef="cc:finalization" id="finalization">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.978</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">16.378</scalar>
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               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.19986796</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.19026164</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.19506480</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7284</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2148579E-03</array>
                  </module>
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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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         </module>
      </module>
   </module>
</module>
