<?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">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <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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                        y3="4.2200"
                        yFract="0.5000"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a4"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        z3="2.109789"
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                        id="a7"
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                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
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                        xFract="0.2500"
                        y3="0.0000"
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                        zFract="0.18991"/>
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                        id="a10"
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                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.0000"/>
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                        id="a14"
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                        zFract="0.0000"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.18991"/>
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                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                  <bond atomRefs2="a39 a71" order="S"/>
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                  <bond atomRefs2="a40 a60" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <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:idipol">
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                         dictRef="v:pseudopotential"
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            </module>
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                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.00521"
                           xFract="0.0006173"
                           y3="4.22949"
                           yFract="0.50112441"
                           z3="9.44352"
                           zFract="0.4250009"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11177"
                           xFract="0.25020972"
                           y3="2.10681"
                           yFract="0.24962204"
                           z3="6.31788"
                           zFract="0.28433303"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10484"
                           xFract="0.24938863"
                           y3="4.22553"
                           yFract="0.50065521"
                           z3="4.21413"
                           zFract="0.18965482"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33213"
                           xFract="0.75025237"
                           y3="-0.01707"
                           yFract="-0.00202251"
                           z3="8.42135"
                           zFract="0.37899865"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21673"
                           xFract="0.49961256"
                           y3="4.22695"
                           yFract="0.50082346"
                           z3="6.33475"
                           zFract="0.28509226"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1111"
                           xFract="0.25013033"
                           y3="-0.00538"
                           yFract="-0.00063744"
                           z3="4.2151"
                           zFract="0.18969847"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22552"
                           xFract="0.50065403"
                           y3="6.33487"
                           yFract="0.75057701"
                           z3="8.44081"
                           zFract="0.37987444"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.26964"
                           xFract="0.74284834"
                           y3="4.2392"
                           yFract="0.50227488"
                           z3="8.39241"
                           zFract="0.37769622"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33116"
                           xFract="0.75013744"
                           y3="6.3341"
                           yFract="0.75048578"
                           z3="6.33575"
                           zFract="0.28513726"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33517"
                           xFract="0.75061256"
                           y3="4.22389"
                           yFract="0.5004609"
                           z3="4.20684"
                           zFract="0.18932673"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32439"
                           xFract="0.74933531"
                           y3="-0.00378"
                           yFract="-0.00044787"
                           z3="4.20657"
                           zFract="0.18931458"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21876"
                           xFract="0.49985308"
                           y3="2.09782"
                           yFract="0.24855687"
                           z3="8.41269"
                           zFract="0.37860891"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00314"
                           xFract="0.00037204"
                           y3="6.32693"
                           yFract="0.74963626"
                           z3="4.22016"
                           zFract="0.18992619"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00692"
                           xFract="-0.00081991"
                           y3="6.39226"
                           yFract="0.75737678"
                           z3="8.45106"
                           zFract="0.38033573"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00276"
                           xFract="0.00032701"
                           y3="4.23139"
                           yFract="0.50134953"
                           z3="6.26811"
                           zFract="0.28209316"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21663"
                           xFract="0.49960071"
                           y3="6.3283"
                           yFract="0.74979858"
                           z3="4.22004"
                           zFract="0.18992079"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21803"
                           xFract="0.49976659"
                           y3="-0.00401"
                           yFract="-0.00047512"
                           z3="6.33345"
                           zFract="0.28503375"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00027"
                           xFract="-0.00003199"
                           y3="2.0260"
                           yFract="0.24004739"
                           z3="8.41952"
                           zFract="0.37891629"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00571"
                           xFract="0.00067654"
                           y3="2.11645"
                           yFract="0.25076422"
                           z3="4.2096"
                           zFract="0.18945095"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10684"
                           xFract="0.24962559"
                           y3="-0.01335"
                           yFract="-0.00158175"
                           z3="8.44136"
                           zFract="0.37989919"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10774"
                           xFract="0.24973223"
                           y3="6.33351"
                           yFract="0.75041588"
                           z3="6.32459"
                           zFract="0.28463501"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32919"
                           xFract="0.74990403"
                           y3="2.10682"
                           yFract="0.24962322"
                           z3="6.32602"
                           zFract="0.28469937"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00578"
                           xFract="0.00068483"
                           y3="-0.00901"
                           yFract="-0.00106754"
                           z3="6.33246"
                           zFract="0.2849892"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.18239"
                           xFract="0.25857701"
                           y3="4.23448"
                           yFract="0.50171564"
                           z3="8.41652"
                           zFract="0.37878128"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21409"
                           xFract="0.49929976"
                           y3="2.10912"
                           yFract="0.24989573"
                           z3="4.21039"
                           zFract="0.1894865"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01423"
                           xFract="0.00168602"
                           y3="2.12656"
                           yFract="0.25196209"
                           z3="6.34301"
                           zFract="0.285464"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10908"
                           xFract="0.249891"
                           y3="0.01892"
                           yFract="0.00224171"
                           z3="6.31568"
                           zFract="0.28423402"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00576"
                           xFract="-0.00068246"
                           y3="0.00375"
                           yFract="0.00044431"
                           z3="4.20256"
                           zFract="0.18913411"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00382"
                           xFract="-0.00045261"
                           y3="0.02537"
                           yFract="0.00300592"
                           z3="8.46728"
                           zFract="0.38106571"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25000948"
                           y3="2.11089"
                           yFract="0.25010545"
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                           zFract="0.19026418"/>
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                           xFract="0.2498519"
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                           yFract="0.25254265"
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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="0.49814692"
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                           yFract="0.25314929"
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                           zFract="0.28573762"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.25206754"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.4">
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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="0.00055806"
                           y3="4.22859"
                           yFract="0.50101777"
                           z3="9.44314"
                           zFract="0.4249838"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="2.10711"
                           yFract="0.24965758"
                           z3="6.31899"
                           zFract="0.28438299"/>
                     <atom elementType="Ni"
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                           xFract="0.24944668"
                           y3="4.2250"
                           yFract="0.50059242"
                           z3="4.21467"
                           zFract="0.18967912"/>
                     <atom elementType="Ni"
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                           x3="6.33193"
                           xFract="0.75022867"
                           y3="-0.01546"
                           yFract="-0.00183175"
                           z3="8.42308"
                           zFract="0.37907651"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.49964929"
                           y3="4.22629"
                           yFract="0.50074526"
                           z3="6.33426"
                           zFract="0.28507021"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
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                           xFract="0.25011848"
                           y3="-0.00487"
                           yFract="-0.00057701"
                           z3="4.21555"
                           zFract="0.18971872"/>
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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="a11"
                           x3="4.2250"
                           xFract="0.50059242"
                           y3="6.33441"
                           yFract="0.75052251"
                           z3="8.44069"
                           zFract="0.37986904"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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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="a16"
                           x3="6.27535"
                           xFract="0.74352488"
                           y3="4.23739"
                           yFract="0.50206043"
                           z3="8.39687"
                           zFract="0.37789694"/>
                     <atom elementType="Mg"
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                           x3="6.33105"
                           xFract="0.75012441"
                           y3="6.33371"
                           yFract="0.75043957"
                           z3="6.33516"
                           zFract="0.28511071"/>
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                           id="a18"
                           x3="6.33469"
                           xFract="0.75055569"
                           y3="4.22352"
                           yFract="0.50041706"
                           z3="4.20807"
                           zFract="0.18938209"/>
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                           id="a19"
                           x3="6.32492"
                           xFract="0.7493981"
                           y3="-0.00342"
                           yFract="-0.00040521"
                           z3="4.20782"
                           zFract="0.18937084"/>
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                           id="a20"
                           x3="4.21888"
                           xFract="0.4998673"
                           y3="2.09897"
                           yFract="0.24869313"
                           z3="8.41524"
                           zFract="0.37872367"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00284"
                           xFract="0.00033649"
                           y3="6.32722"
                           yFract="0.74967062"
                           z3="4.22012"
                           zFract="0.18992439"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00074289"
                           y3="6.38637"
                           yFract="0.75667891"
                           z3="8.44997"
                           zFract="0.38028668"/>
                     <atom elementType="Cu"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="0.0025"
                           xFract="0.00029621"
                           y3="4.23032"
                           yFract="0.50122275"
                           z3="6.27392"
                           zFract="0.28235464"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21695"
                           xFract="0.49963863"
                           y3="6.32846"
                           yFract="0.74981754"
                           z3="4.22002"
                           zFract="0.18991989"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21822"
                           xFract="0.4997891"
                           y3="-0.00363"
                           yFract="-0.00043009"
                           z3="6.33309"
                           zFract="0.28501755"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="-0.00002844"
                           y3="2.03394"
                           yFract="0.24098815"
                           z3="8.42142"
                           zFract="0.3790018"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.00061256"
                           y3="2.11584"
                           yFract="0.25069194"
                           z3="4.21056"
                           zFract="0.18949415"/>
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                           xFract="0.24966114"
                           y3="-0.01209"
                           yFract="-0.00143246"
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                           zFract="0.37989154"/>
                     <atom elementType="Zn"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
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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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                           x3="0.01184"
                           xFract="0.00140284"
                           y3="4.23855"
                           yFract="0.50219787"
                           z3="9.53222"
                           zFract="0.4289928"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11293"
                           xFract="0.25034716"
                           y3="2.1054"
                           yFract="0.24945498"
                           z3="6.31172"
                           zFract="0.28405581"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10231"
                           xFract="0.24908886"
                           y3="4.22943"
                           yFract="0.5011173"
                           z3="4.20955"
                           zFract="0.18944869"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33075"
                           xFract="0.75008886"
                           y3="-0.02817"
                           yFract="-0.00333768"
                           z3="8.4092"
                           zFract="0.37845185"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2149"
                           xFract="0.49939573"
                           y3="4.23159"
                           yFract="0.50137322"
                           z3="6.33742"
                           zFract="0.28521242"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11148"
                           xFract="0.25017536"
                           y3="-0.00916"
                           yFract="-0.00108531"
                           z3="4.21044"
                           zFract="0.18948875"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23017"
                           xFract="0.50120498"
                           y3="6.33983"
                           yFract="0.75116469"
                           z3="8.4427"
                           zFract="0.3799595"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.23179"
                           xFract="0.73836374"
                           y3="4.25138"
                           yFract="0.50371801"
                           z3="8.35972"
                           zFract="0.37622502"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33182"
                           xFract="0.75021564"
                           y3="6.33681"
                           yFract="0.75080687"
                           z3="6.33955"
                           zFract="0.28530828"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33766"
                           xFract="0.75090758"
                           y3="4.22717"
                           yFract="0.50084953"
                           z3="4.19784"
                           zFract="0.18892169"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32035"
                           xFract="0.74885664"
                           y3="-0.00687"
                           yFract="-0.00081398"
                           z3="4.19695"
                           zFract="0.18888164"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21834"
                           xFract="0.49980332"
                           y3="2.08752"
                           yFract="0.24733649"
                           z3="8.39481"
                           zFract="0.37780423"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00473"
                           xFract="0.00056043"
                           y3="6.32594"
                           yFract="0.74951896"
                           z3="4.21938"
                           zFract="0.18989109"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01252"
                           xFract="-0.00148341"
                           y3="6.43237"
                           yFract="0.76212915"
                           z3="8.45975"
                           zFract="0.38072682"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00524"
                           xFract="0.00062085"
                           y3="4.23936"
                           yFract="0.50229384"
                           z3="6.22959"
                           zFract="0.28035959"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21465"
                           xFract="0.49936611"
                           y3="6.32685"
                           yFract="0.74962678"
                           z3="4.22074"
                           zFract="0.1899523"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21687"
                           xFract="0.49962915"
                           y3="-0.00724"
                           yFract="-0.00085782"
                           z3="6.33649"
                           zFract="0.28517057"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00128"
                           xFract="-0.00015166"
                           y3="1.97557"
                           yFract="0.23407227"
                           z3="8.40727"
                           zFract="0.37836499"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00964"
                           xFract="0.00114218"
                           y3="2.11975"
                           yFract="0.25115521"
                           z3="4.20246"
                           zFract="0.18912961"/>
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                           id="a35"
                           x3="2.10734"
                           xFract="0.24968483"
                           y3="-0.02231"
                           yFract="-0.00264336"
                           z3="8.44309"
                           zFract="0.37997705"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10623"
                           xFract="0.24955332"
                           y3="6.33576"
                           yFract="0.75068246"
                           z3="6.32163"
                           zFract="0.2845018"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32873"
                           xFract="0.74984953"
                           y3="2.10495"
                           yFract="0.24940166"
                           z3="6.32557"
                           zFract="0.28467912"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00984"
                           xFract="0.00116588"
                           y3="-0.01572"
                           yFract="-0.00186256"
                           z3="6.33162"
                           zFract="0.2849514"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.22864"
                           xFract="0.26405687"
                           y3="4.24355"
                           yFract="0.50279028"
                           z3="8.4003"
                           zFract="0.37805131"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20995"
                           xFract="0.49880924"
                           y3="2.10875"
                           yFract="0.2498519"
                           z3="4.2044"
                           zFract="0.18921692"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.02364"
                           xFract="0.00280095"
                           y3="2.13976"
                           yFract="0.25352607"
                           z3="6.35077"
                           zFract="0.28581323"/>
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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="2.10734"
                           xFract="0.24968483"
                           y3="0.03113"
                           yFract="0.00368839"
                           z3="6.30641"
                           zFract="0.28381683"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00117417"
                           y3="0.00703"
                           yFract="0.00083294"
                           z3="4.19102"
                           zFract="0.18861476"/>
                     <atom elementType="O"
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                           xFract="-0.0006718"
                           y3="0.03954"
                           yFract="0.00468483"
                           z3="8.48809"
                           zFract="0.38200225"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a25 a71" order="S"/>
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                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
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                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
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                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.01329"
                           xFract="0.00157464"
                           y3="4.24016"
                           yFract="0.50238863"
                           z3="9.54764"
                           zFract="0.42968677"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11286"
                           xFract="0.25033886"
                           y3="2.10611"
                           yFract="0.2495391"
                           z3="6.31278"
                           zFract="0.28410351"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10292"
                           xFract="0.24916114"
                           y3="4.23022"
                           yFract="0.5012109"
                           z3="4.20799"
                           zFract="0.18937849"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32762"
                           xFract="0.74971801"
                           y3="-0.02951"
                           yFract="-0.00349645"
                           z3="8.40746"
                           zFract="0.37837354"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21508"
                           xFract="0.49941706"
                           y3="4.23209"
                           yFract="0.50143246"
                           z3="6.33694"
                           zFract="0.28519082"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11119"
                           xFract="0.250141"
                           y3="-0.00991"
                           yFract="-0.00117417"
                           z3="4.20801"
                           zFract="0.18937939"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23185"
                           xFract="0.50140403"
                           y3="6.34235"
                           yFract="0.75146327"
                           z3="8.44429"
                           zFract="0.38003105"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.22919"
                           xFract="0.73805569"
                           y3="4.25229"
                           yFract="0.50382583"
                           z3="8.35434"
                           zFract="0.3759829"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33191"
                           xFract="0.7502263"
                           y3="6.33712"
                           yFract="0.7508436"
                           z3="6.33978"
                           zFract="0.28531863"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3370"
                           xFract="0.75082938"
                           y3="4.22839"
                           yFract="0.50099408"
                           z3="4.19605"
                           zFract="0.18884113"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31941"
                           xFract="0.74874526"
                           y3="-0.00789"
                           yFract="-0.00093483"
                           z3="4.19458"
                           zFract="0.18877498"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21869"
                           xFract="0.49984479"
                           y3="2.08365"
                           yFract="0.24687796"
                           z3="8.39276"
                           zFract="0.37771197"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00447"
                           xFract="0.00052962"
                           y3="6.32697"
                           yFract="0.749641"
                           z3="4.21818"
                           zFract="0.18983708"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01459"
                           xFract="-0.00172867"
                           y3="6.43799"
                           yFract="0.76279502"
                           z3="8.46307"
                           zFract="0.38087624"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00621"
                           xFract="0.00073578"
                           y3="4.24073"
                           yFract="0.50245616"
                           z3="6.2243"
                           zFract="0.28012151"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2146"
                           xFract="0.49936019"
                           y3="6.32629"
                           yFract="0.74956043"
                           z3="4.22148"
                           zFract="0.1899856"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2168"
                           xFract="0.49962085"
                           y3="-0.00841"
                           yFract="-0.00099645"
                           z3="6.33747"
                           zFract="0.28521467"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00235"
                           xFract="-0.00027844"
                           y3="1.97543"
                           yFract="0.23405569"
                           z3="8.40704"
                           zFract="0.37835464"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01035"
                           xFract="0.0012263"
                           y3="2.11921"
                           yFract="0.25109123"
                           z3="4.20114"
                           zFract="0.18907021"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11015"
                           xFract="0.25001777"
                           y3="-0.02379"
                           yFract="-0.00281872"
                           z3="8.44416"
                           zFract="0.3800252"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10588"
                           xFract="0.24951185"
                           y3="6.33592"
                           yFract="0.75070142"
                           z3="6.3217"
                           zFract="0.28450495"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32895"
                           xFract="0.74987559"
                           y3="2.10504"
                           yFract="0.24941232"
                           z3="6.32769"
                           zFract="0.28477453"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01074"
                           xFract="0.00127251"
                           y3="-0.01756"
                           yFract="-0.00208057"
                           z3="6.32858"
                           zFract="0.28481458"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.23438"
                           xFract="0.26473697"
                           y3="4.24405"
                           yFract="0.50284953"
                           z3="8.39744"
                           zFract="0.37792259"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20908"
                           xFract="0.49870616"
                           y3="2.10893"
                           yFract="0.24987322"
                           z3="4.20377"
                           zFract="0.18918857"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02524"
                           xFract="0.00299052"
                           y3="2.14406"
                           yFract="0.25403555"
                           z3="6.35013"
                           zFract="0.28578443"/>
                     <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="2.10598"
                           xFract="0.2495237"
                           y3="0.03281"
                           yFract="0.00388744"
                           z3="6.30476"
                           zFract="0.28374257"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.0110"
                           xFract="-0.00130332"
                           y3="0.00839"
                           yFract="0.00099408"
                           z3="4.18908"
                           zFract="0.18852745"/>
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                           xFract="-0.00062559"
                           y3="0.0364"
                           yFract="0.0043128"
                           z3="8.49447"
                           zFract="0.38228938"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25005569"
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                           yFract="0.25020379"
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                           xFract="0.25004502"
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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="0.49671564"
                           y3="2.1638"
                           yFract="0.25637441"
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                           zFract="0.28631098"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75081398"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50001659"
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                           zFract="0.18843294"/>
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                           yFract="-0.00041588"
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                           zFract="0.38160216"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <atom elementType="O"
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                           xFract="0.74991825"
                           y3="2.1066"
                           yFract="0.24959716"
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                           zFract="0.19044959"/>
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                           x3="6.32316"
                           xFract="0.74918957"
                           y3="2.14934"
                           yFract="0.25466114"
                           z3="8.50653"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00312678"
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                           yFract="0.74552133"
                           z3="6.30715"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.02262"
                           xFract="0.00268009"
                           y3="4.24934"
                           yFract="0.5034763"
                           z3="9.63928"
                           zFract="0.43381098"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11153"
                           xFract="0.25018128"
                           y3="2.11339"
                           yFract="0.25040166"
                           z3="6.32623"
                           zFract="0.28470882"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11007"
                           xFract="0.25000829"
                           y3="4.23503"
                           yFract="0.50178081"
                           z3="4.19665"
                           zFract="0.18886814"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.30006"
                           xFract="0.74645261"
                           y3="-0.03486"
                           yFract="-0.00413033"
                           z3="8.39916"
                           zFract="0.3780"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21778"
                           xFract="0.49973697"
                           y3="4.23378"
                           yFract="0.5016327"
                           z3="6.33091"
                           zFract="0.28491944"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10831"
                           xFract="0.24979976"
                           y3="-0.01434"
                           yFract="-0.00169905"
                           z3="4.1888"
                           zFract="0.18851485"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24428"
                           xFract="0.50287678"
                           y3="6.36215"
                           yFract="0.75380924"
                           z3="8.45751"
                           zFract="0.38062601"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.22879"
                           xFract="0.73800829"
                           y3="4.2531"
                           yFract="0.5039218"
                           z3="8.32565"
                           zFract="0.37469172"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33231"
                           xFract="0.7502737"
                           y3="6.33826"
                           yFract="0.75097867"
                           z3="6.33953"
                           zFract="0.28530738"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32949"
                           xFract="0.74993957"
                           y3="4.23747"
                           yFract="0.50206991"
                           z3="4.18529"
                           zFract="0.18835689"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31338"
                           xFract="0.74803081"
                           y3="-0.01524"
                           yFract="-0.00180569"
                           z3="4.17896"
                           zFract="0.18807201"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22213"
                           xFract="0.50025237"
                           y3="2.0549"
                           yFract="0.24347156"
                           z3="8.38507"
                           zFract="0.37736589"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00105"
                           xFract="0.00012441"
                           y3="6.33691"
                           yFract="0.75081872"
                           z3="4.20784"
                           zFract="0.18937174"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0299"
                           xFract="-0.00354265"
                           y3="6.46424"
                           yFract="0.76590521"
                           z3="8.48776"
                           zFract="0.3819874"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.01354"
                           xFract="0.00160427"
                           y3="4.24823"
                           yFract="0.50334479"
                           z3="6.20013"
                           zFract="0.27903375"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21536"
                           xFract="0.49945024"
                           y3="6.32212"
                           yFract="0.74906635"
                           z3="4.22784"
                           zFract="0.19027183"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21692"
                           xFract="0.49963507"
                           y3="-0.01704"
                           yFract="-0.00201896"
                           z3="6.34446"
                           zFract="0.28552925"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.0115"
                           xFract="-0.00136256"
                           y3="2.00497"
                           yFract="0.23755569"
                           z3="8.41243"
                           zFract="0.37859721"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01437"
                           xFract="0.00170261"
                           y3="2.11235"
                           yFract="0.25027844"
                           z3="4.19347"
                           zFract="0.18872502"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13527"
                           xFract="0.25299408"
                           y3="-0.03165"
                           yFract="-0.00375"
                           z3="8.4528"
                           zFract="0.38041404"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10369"
                           xFract="0.24925237"
                           y3="6.33596"
                           yFract="0.75070616"
                           z3="6.32414"
                           zFract="0.28461476"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33125"
                           xFract="0.7501481"
                           y3="2.1070"
                           yFract="0.24964455"
                           z3="6.34724"
                           zFract="0.28565437"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01641"
                           xFract="0.00194431"
                           y3="-0.03013"
                           yFract="-0.00356991"
                           z3="6.30147"
                           zFract="0.28359451"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.25791"
                           xFract="0.26752488"
                           y3="4.24301"
                           yFract="0.5027263"
                           z3="8.38145"
                           zFract="0.37720297"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20377"
                           xFract="0.49807701"
                           y3="2.11074"
                           yFract="0.25008768"
                           z3="4.20181"
                           zFract="0.18910036"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03396"
                           xFract="0.0040237"
                           y3="2.17499"
                           yFract="0.25770024"
                           z3="6.33964"
                           zFract="0.28531233"/>
                     <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="2.09472"
                           xFract="0.24818957"
                           y3="0.04048"
                           yFract="0.00479621"
                           z3="6.29555"
                           zFract="0.28332808"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.01827"
                           xFract="-0.00216469"
                           y3="0.01865"
                           yFract="0.00220972"
                           z3="4.17858"
                           zFract="0.18805491"/>
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                           id="a48"
                           x3="-0.00054"
                           xFract="-0.00006398"
                           y3="-0.00055"
                           yFract="-0.00006517"
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                           zFract="0.38431908"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.11272"
                           yFract="0.25032227"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.11">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.00309953"
                           y3="4.25239"
                           yFract="0.50383768"
                           z3="9.68195"
                           zFract="0.43573132"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           x3="2.11205"
                           xFract="0.25024289"
                           y3="2.11458"
                           yFract="0.25054265"
                           z3="6.33017"
                           zFract="0.28488614"/>
                     <atom elementType="Ni"
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                           x3="2.11098"
                           xFract="0.25011611"
                           y3="4.23468"
                           yFract="0.50173934"
                           z3="4.19307"
                           zFract="0.18870702"/>
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                           id="a5"
                           x3="6.29852"
                           xFract="0.74627014"
                           y3="-0.0312"
                           yFract="-0.00369668"
                           z3="8.40178"
                           zFract="0.37811791"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21979"
                           xFract="0.49997512"
                           y3="4.23179"
                           yFract="0.50139692"
                           z3="6.33034"
                           zFract="0.28489379"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10928"
                           xFract="0.24991469"
                           y3="-0.0135"
                           yFract="-0.00159953"
                           z3="4.18606"
                           zFract="0.18839154"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24441"
                           xFract="0.50289218"
                           y3="6.36034"
                           yFract="0.75359479"
                           z3="8.46237"
                           zFract="0.38084473"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.24154"
                           xFract="0.73951896"
                           y3="4.25069"
                           yFract="0.50363626"
                           z3="8.32956"
                           zFract="0.37486769"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33207"
                           xFract="0.75024526"
                           y3="6.33808"
                           yFract="0.75095735"
                           z3="6.33682"
                           zFract="0.28518542"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32763"
                           xFract="0.74971919"
                           y3="4.23712"
                           yFract="0.50202844"
                           z3="4.1840"
                           zFract="0.18829883"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31082"
                           xFract="0.74772749"
                           y3="-0.01418"
                           yFract="-0.00168009"
                           z3="4.17862"
                           zFract="0.18805671"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2223"
                           xFract="0.50027251"
                           y3="2.05332"
                           yFract="0.24328436"
                           z3="8.39034"
                           zFract="0.37760306"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="-0.00011"
                           xFract="-0.00001303"
                           y3="6.33742"
                           yFract="0.75087915"
                           z3="4.20538"
                           zFract="0.18926103"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="-0.03348"
                           xFract="-0.00396682"
                           y3="6.45466"
                           yFract="0.76477014"
                           z3="8.49549"
                           zFract="0.38233528"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.01598"
                           xFract="0.00189336"
                           y3="4.2481"
                           yFract="0.50332938"
                           z3="6.19923"
                           zFract="0.27899325"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21536"
                           xFract="0.49945024"
                           y3="6.32264"
                           yFract="0.74912796"
                           z3="4.23106"
                           zFract="0.19041674"/>
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                           id="a29"
                           x3="4.21674"
                           xFract="0.49961374"
                           y3="-0.01961"
                           yFract="-0.00232346"
                           z3="6.34256"
                           zFract="0.28544374"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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="-0.01311"
                           xFract="-0.00155332"
                           y3="2.01232"
                           yFract="0.23842654"
                           z3="8.41901"
                           zFract="0.37889334"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00149289"
                           y3="2.11197"
                           yFract="0.25023341"
                           z3="4.19307"
                           zFract="0.18870702"/>
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                           xFract="0.25310071"
                           y3="-0.03042"
                           yFract="-0.00360427"
                           z3="8.45583"
                           zFract="0.38055041"/>
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                           id="a36"
                           x3="2.10308"
                           xFract="0.24918009"
                           y3="6.3359"
                           yFract="0.75069905"
                           z3="6.32805"
                           zFract="0.28479073"/>
                     <atom elementType="Zn"
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                           x3="6.33179"
                           xFract="0.75021209"
                           y3="2.10685"
                           yFract="0.24962678"
                           z3="6.35104"
                           zFract="0.28582538"/>
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                           xFract="0.0020391"
                           y3="-0.0316"
                           yFract="-0.00374408"
                           z3="6.29836"
                           zFract="0.28345455"/>
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                           x3="2.25243"
                           xFract="0.26687559"
                           y3="4.2412"
                           yFract="0.50251185"
                           z3="8.38183"
                           zFract="0.37722007"/>
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                           xFract="0.49819313"
                           y3="2.10991"
                           yFract="0.24998934"
                           z3="4.20452"
                           zFract="0.18922232"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
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                     <bond atomRefs2="a40 a53" order="S"/>
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                     <bond atomRefs2="a41 a76" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.02747"
                           xFract="0.00325474"
                           y3="4.25345"
                           yFract="0.50396327"
                           z3="9.70542"
                           zFract="0.43678758"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11261"
                           xFract="0.25030924"
                           y3="2.11535"
                           yFract="0.25063389"
                           z3="6.33314"
                           zFract="0.2850198"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11145"
                           xFract="0.2501718"
                           y3="4.23426"
                           yFract="0.50168957"
                           z3="4.19015"
                           zFract="0.18857561"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.29853"
                           xFract="0.74627133"
                           y3="-0.02758"
                           yFract="-0.00326777"
                           z3="8.40447"
                           zFract="0.37823897"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2216"
                           xFract="0.50018957"
                           y3="4.23012"
                           yFract="0.50119905"
                           z3="6.33025"
                           zFract="0.28488974"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11027"
                           xFract="0.25003199"
                           y3="-0.01257"
                           yFract="-0.00148934"
                           z3="4.18446"
                           zFract="0.18831953"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24399"
                           xFract="0.50284242"
                           y3="6.35753"
                           yFract="0.75326185"
                           z3="8.4665"
                           zFract="0.3810306"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.25284"
                           xFract="0.74085782"
                           y3="4.2486"
                           yFract="0.50338863"
                           z3="8.33416"
                           zFract="0.37507471"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33177"
                           xFract="0.75020972"
                           y3="6.33785"
                           yFract="0.75093009"
                           z3="6.33432"
                           zFract="0.28507291"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32625"
                           xFract="0.74955569"
                           y3="4.23634"
                           yFract="0.50193602"
                           z3="4.18317"
                           zFract="0.18826148"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30865"
                           xFract="0.74747038"
                           y3="-0.01276"
                           yFract="-0.00151185"
                           z3="4.17903"
                           zFract="0.18807516"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22215"
                           xFract="0.50025474"
                           y3="2.05323"
                           yFract="0.2432737"
                           z3="8.3954"
                           zFract="0.37783078"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00094"
                           xFract="-0.00011137"
                           y3="6.3374"
                           yFract="0.75087678"
                           z3="4.20361"
                           zFract="0.18918137"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.03632"
                           xFract="-0.00430332"
                           y3="6.44534"
                           yFract="0.76366588"
                           z3="8.50193"
                           zFract="0.38262511"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.01809"
                           xFract="0.00214336"
                           y3="4.24756"
                           yFract="0.5032654"
                           z3="6.1992"
                           zFract="0.2789919"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21513"
                           xFract="0.49942299"
                           y3="6.32332"
                           yFract="0.74920853"
                           z3="4.23398"
                           zFract="0.19054815"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21649"
                           xFract="0.49958412"
                           y3="-0.02179"
                           yFract="-0.00258175"
                           z3="6.34056"
                           zFract="0.28535374"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01409"
                           xFract="-0.00166943"
                           y3="2.01752"
                           yFract="0.23904265"
                           z3="8.42507"
                           zFract="0.37916607"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0107"
                           xFract="0.00126777"
                           y3="2.11204"
                           yFract="0.25024171"
                           z3="4.19315"
                           zFract="0.18871062"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13549"
                           xFract="0.25302014"
                           y3="-0.02894"
                           yFract="-0.00342891"
                           z3="8.45842"
                           zFract="0.38066697"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10255"
                           xFract="0.2491173"
                           y3="6.33594"
                           yFract="0.75070379"
                           z3="6.33178"
                           zFract="0.2849586"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33223"
                           xFract="0.75026422"
                           y3="2.1065"
                           yFract="0.24958531"
                           z3="6.35367"
                           zFract="0.28594374"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01776"
                           xFract="0.00210427"
                           y3="-0.0325"
                           yFract="-0.00385071"
                           z3="6.29697"
                           zFract="0.28339199"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.24652"
                           xFract="0.26617536"
                           y3="4.2396"
                           yFract="0.50232227"
                           z3="8.38274"
                           zFract="0.37726103"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20583"
                           xFract="0.49832109"
                           y3="2.10901"
                           yFract="0.2498827"
                           z3="4.20718"
                           zFract="0.18934203"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.0315"
                           xFract="0.00373223"
                           y3="2.19163"
                           yFract="0.2596718"
                           z3="6.34309"
                           zFract="0.2854676"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09038"
                           xFract="0.24767536"
                           y3="0.0385"
                           yFract="0.00456161"
                           z3="6.29766"
                           zFract="0.28342304"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00243009"
                           y3="0.02088"
                           yFract="0.00247393"
                           z3="4.17907"
                           zFract="0.18807696"/>
                     <atom elementType="O"
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                           x3="0.00503"
                           xFract="0.00059597"
                           y3="0.01343"
                           yFract="0.00159123"
                           z3="8.54695"
                           zFract="0.38465122"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25042299"
                           y3="2.11099"
                           yFract="0.2501173"
                           z3="4.22784"
                           zFract="0.19027183"/>
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                           xFract="0.25205569"
                           y3="2.14917"
                           yFract="0.254641"
                           z3="8.52379"
                           zFract="0.38360891"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.18589"
                           xFract="0.49595853"
                           y3="2.22506"
                           yFract="0.2636327"
                           z3="6.35379"
                           zFract="0.28594914"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7531019"
                           y3="-0.03164"
                           yFract="-0.00374882"
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                           zFract="0.28495095"/>
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                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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="0.02944"
                           xFract="0.00348815"
                           y3="4.25489"
                           yFract="0.50413389"
                           z3="9.76118"
                           zFract="0.43929703"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11444"
                           xFract="0.25052607"
                           y3="2.11741"
                           yFract="0.25087796"
                           z3="6.34161"
                           zFract="0.28540099"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11252"
                           xFract="0.25029858"
                           y3="4.23284"
                           yFract="0.50152133"
                           z3="4.18147"
                           zFract="0.18818497"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.30012"
                           xFract="0.74645972"
                           y3="-0.01607"
                           yFract="-0.00190403"
                           z3="8.41312"
                           zFract="0.37862826"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22717"
                           xFract="0.50084953"
                           y3="4.22511"
                           yFract="0.50060545"
                           z3="6.33046"
                           zFract="0.28489919"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11342"
                           xFract="0.25040521"
                           y3="-0.00953"
                           yFract="-0.00112915"
                           z3="4.18051"
                           zFract="0.18814176"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24215"
                           xFract="0.50262441"
                           y3="6.34759"
                           yFract="0.75208412"
                           z3="8.47899"
                           zFract="0.38159271"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.28747"
                           xFract="0.7449609"
                           y3="4.24222"
                           yFract="0.5026327"
                           z3="8.34951"
                           zFract="0.37576553"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33075"
                           xFract="0.75008886"
                           y3="6.33706"
                           yFract="0.75083649"
                           z3="6.32656"
                           zFract="0.28472367"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32237"
                           xFract="0.74909597"
                           y3="4.2334"
                           yFract="0.50158768"
                           z3="4.18095"
                           zFract="0.18816157"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30211"
                           xFract="0.7466955"
                           y3="-0.00786"
                           yFract="-0.00093128"
                           z3="4.1811"
                           zFract="0.18816832"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22135"
                           xFract="0.50015995"
                           y3="2.05442"
                           yFract="0.24341469"
                           z3="8.41133"
                           zFract="0.3785477"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00329"
                           xFract="-0.00038981"
                           y3="6.33683"
                           yFract="0.75080924"
                           z3="4.19865"
                           zFract="0.18895815"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.04464"
                           xFract="-0.0052891"
                           y3="6.41585"
                           yFract="0.7601718"
                           z3="8.52117"
                           zFract="0.383491"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02452"
                           xFract="0.00290521"
                           y3="4.24546"
                           yFract="0.50301659"
                           z3="6.19995"
                           zFract="0.27902565"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21415"
                           xFract="0.49930687"
                           y3="6.32561"
                           yFract="0.74947986"
                           z3="4.24296"
                           zFract="0.1909523"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21566"
                           xFract="0.49948578"
                           y3="-0.02832"
                           yFract="-0.00335545"
                           z3="6.33407"
                           zFract="0.28506166"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01656"
                           xFract="-0.00196209"
                           y3="2.03196"
                           yFract="0.24075355"
                           z3="8.44386"
                           zFract="0.3800117"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00454"
                           xFract="0.00053791"
                           y3="2.11272"
                           yFract="0.25032227"
                           z3="4.19387"
                           zFract="0.18874302"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13178"
                           xFract="0.25258057"
                           y3="-0.02394"
                           yFract="-0.00283649"
                           z3="8.46626"
                           zFract="0.3810198"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10093"
                           xFract="0.24892536"
                           y3="6.33615"
                           yFract="0.75072867"
                           z3="6.34351"
                           zFract="0.2854865"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33354"
                           xFract="0.75041943"
                           y3="2.10515"
                           yFract="0.24942536"
                           z3="6.36092"
                           zFract="0.28627003"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01928"
                           xFract="0.00228436"
                           y3="-0.03478"
                           yFract="-0.00412085"
                           z3="6.29421"
                           zFract="0.28326778"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.22724"
                           xFract="0.263891"
                           y3="4.2347"
                           yFract="0.50174171"
                           z3="8.38616"
                           zFract="0.37741494"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20937"
                           xFract="0.49874052"
                           y3="2.10611"
                           yFract="0.2495391"
                           z3="4.21559"
                           zFract="0.18972052"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02737"
                           xFract="0.00324289"
                           y3="2.21487"
                           yFract="0.26242536"
                           z3="6.35053"
                           zFract="0.28580243"/>
                     <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="2.08496"
                           xFract="0.24703318"
                           y3="0.03512"
                           yFract="0.00416114"
                           z3="6.30208"
                           zFract="0.28362196"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0231"
                           xFract="-0.00273697"
                           y3="0.0231"
                           yFract="0.00273697"
                           z3="4.18112"
                           zFract="0.18816922"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01318"
                           xFract="0.00156161"
                           y3="0.03787"
                           yFract="0.00448697"
                           z3="8.55263"
                           zFract="0.38490684"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11508"
                           xFract="0.2506019"
                           y3="2.10822"
                           yFract="0.2497891"
                           z3="4.22411"
                           zFract="0.19010396"/>
                     <atom elementType="O"
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                           x3="2.1316"
                           xFract="0.25255924"
                           y3="2.14269"
                           yFract="0.25387322"
                           z3="8.52762"
                           zFract="0.38378128"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.19029"
                           xFract="0.49647986"
                           y3="2.24014"
                           yFract="0.26541943"
                           z3="6.34607"
                           zFract="0.28560171"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75398223"
                           y3="-0.02755"
                           yFract="-0.00326422"
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                           zFract="0.28470837"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49909597"
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                           xFract="0.49975711"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.74839929"
                           y3="2.1043"
                           yFract="0.24932464"
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                           xFract="0.74434597"
                           y3="2.11253"
                           yFract="0.25029976"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00220853"
                           y3="6.23478"
                           yFract="0.73871801"
                           z3="6.31095"
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                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.19684"
                           xFract="0.2602891"
                           y3="4.19087"
                           yFract="0.49654858"
                           z3="6.27381"
                           zFract="0.28234968"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.0005"
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                           yFract="0.49869787"
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                           xFract="-0.01196445"
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                           yFract="0.4931327"
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                           xFract="0.2500"
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                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.25078791"
                           y3="6.33207"
                           yFract="0.75024526"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.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="0.00378436"
                           y3="4.25616"
                           yFract="0.50428436"
                           z3="9.8043"
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                           y3="6.3300"
                           yFract="0.7500"
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                           x3="2.11537"
                           xFract="0.25063626"
                           y3="2.11784"
                           yFract="0.25092891"
                           z3="6.3434"
                           zFract="0.28548155"/>
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                           xFract="0.25030095"
                           y3="4.23263"
                           yFract="0.50149645"
                           z3="4.17873"
                           zFract="0.18806166"/>
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                           x3="6.30264"
                           xFract="0.74675829"
                           y3="-0.01247"
                           yFract="-0.00147749"
                           z3="8.41562"
                           zFract="0.37874077"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22932"
                           xFract="0.50110427"
                           y3="4.22495"
                           yFract="0.50058649"
                           z3="6.33196"
                           zFract="0.2849667"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.25048815"
                           y3="-0.00842"
                           yFract="-0.00099763"
                           z3="4.18069"
                           zFract="0.18814986"/>
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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="4.24108"
                           xFract="0.50249763"
                           y3="6.34229"
                           yFract="0.75145616"
                           z3="8.48392"
                           zFract="0.38181458"/>
                     <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"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74621209"
                           y3="4.24089"
                           yFract="0.50247512"
                           z3="8.35528"
                           zFract="0.3760252"/>
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                           x3="6.32995"
                           xFract="0.74999408"
                           y3="6.33655"
                           yFract="0.75077607"
                           z3="6.32404"
                           zFract="0.28461026"/>
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                           x3="6.32131"
                           xFract="0.74897038"
                           y3="4.23164"
                           yFract="0.50137915"
                           z3="4.17999"
                           zFract="0.18811836"/>
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                           xFract="0.74644194"
                           y3="-0.00522"
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                           zFract="0.18823357"/>
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                           x3="4.21994"
                           xFract="0.49999289"
                           y3="2.05659"
                           yFract="0.2436718"
                           z3="8.41651"
                           zFract="0.37878083"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.00355"
                           xFract="-0.00042062"
                           y3="6.33603"
                           yFract="0.75071445"
                           z3="4.19777"
                           zFract="0.18891854"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00567891"
                           y3="6.40671"
                           yFract="0.75908886"
                           z3="8.52836"
                           zFract="0.38381458"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="0.02756"
                           xFract="0.0032654"
                           y3="4.24427"
                           yFract="0.50287559"
                           z3="6.20085"
                           zFract="0.27906616"/>
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                           x3="4.21265"
                           xFract="0.49912915"
                           y3="6.32647"
                           yFract="0.74958175"
                           z3="4.24708"
                           zFract="0.19113771"/>
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                           id="a29"
                           x3="4.21499"
                           xFract="0.4994064"
                           y3="-0.03126"
                           yFract="-0.00370379"
                           z3="6.33221"
                           zFract="0.28497795"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00192062"
                           y3="2.03644"
                           yFract="0.24128436"
                           z3="8.45208"
                           zFract="0.38038164"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00022749"
                           y3="2.11376"
                           yFract="0.2504455"
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                           zFract="0.18879883"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           x3="0.03445"
                           xFract="0.00408175"
                           y3="4.25658"
                           yFract="0.50433412"
                           z3="9.88568"
                           zFract="0.44490009"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.11713"
                           xFract="0.25084479"
                           y3="2.11851"
                           yFract="0.25100829"
                           z3="6.3444"
                           zFract="0.28552655"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1122"
                           xFract="0.25026066"
                           y3="4.23304"
                           yFract="0.50154502"
                           z3="4.17552"
                           zFract="0.18791719"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.30843"
                           xFract="0.74744431"
                           y3="-0.00878"
                           yFract="-0.00104028"
                           z3="8.4179"
                           zFract="0.37884338"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23303"
                           xFract="0.50154384"
                           y3="4.22694"
                           yFract="0.50082227"
                           z3="6.33669"
                           zFract="0.28517957"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11401"
                           xFract="0.25047512"
                           y3="-0.00685"
                           yFract="-0.00081161"
                           z3="4.18338"
                           zFract="0.18827093"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23931"
                           xFract="0.50228791"
                           y3="6.33217"
                           yFract="0.75025711"
                           z3="8.49249"
                           zFract="0.38220027"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31097"
                           xFract="0.74774526"
                           y3="4.24047"
                           yFract="0.50242536"
                           z3="8.36434"
                           zFract="0.37643294"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32824"
                           xFract="0.74979147"
                           y3="6.33512"
                           yFract="0.75060664"
                           z3="6.32085"
                           zFract="0.2844667"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32001"
                           xFract="0.74881635"
                           y3="4.22825"
                           yFract="0.50097749"
                           z3="4.17849"
                           zFract="0.18805086"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29713"
                           xFract="0.74610545"
                           y3="-0.00025"
                           yFract="-0.00002962"
                           z3="4.18551"
                           zFract="0.18836679"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21615"
                           xFract="0.49954384"
                           y3="2.06202"
                           yFract="0.24431517"
                           z3="8.42332"
                           zFract="0.37908731"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00306"
                           xFract="-0.00036256"
                           y3="6.33424"
                           yFract="0.75050237"
                           z3="4.19821"
                           zFract="0.18893834"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.05398"
                           xFract="-0.00639573"
                           y3="6.39458"
                           yFract="0.75765166"
                           z3="8.54044"
                           zFract="0.38435824"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03359"
                           xFract="0.00397986"
                           y3="4.24244"
                           yFract="0.50265877"
                           z3="6.20399"
                           zFract="0.27920747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20838"
                           xFract="0.49862322"
                           y3="6.32764"
                           yFract="0.74972038"
                           z3="4.25498"
                           zFract="0.19149325"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21332"
                           xFract="0.49920853"
                           y3="-0.03701"
                           yFract="-0.00438507"
                           z3="6.33105"
                           zFract="0.28492574"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01374"
                           xFract="-0.00162796"
                           y3="2.04412"
                           yFract="0.24219431"
                           z3="8.46803"
                           zFract="0.38109946"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.0025"
                           xFract="-0.00029621"
                           y3="2.11638"
                           yFract="0.25075592"
                           z3="4.19875"
                           zFract="0.18896265"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11714"
                           xFract="0.25084597"
                           y3="-0.01908"
                           yFract="-0.00226066"
                           z3="8.47683"
                           zFract="0.3814955"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09873"
                           xFract="0.24866469"
                           y3="6.33826"
                           yFract="0.75097867"
                           z3="6.35926"
                           zFract="0.28619532"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33451"
                           xFract="0.75053436"
                           y3="2.1010"
                           yFract="0.24893365"
                           z3="6.36148"
                           zFract="0.28629523"/>
                     <atom elementType="Zn"
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                           x3="0.02085"
                           xFract="0.00247038"
                           y3="-0.03725"
                           yFract="-0.00441351"
                           z3="6.30351"
                           zFract="0.28368632"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.2069"
                           xFract="0.26148104"
                           y3="4.23069"
                           yFract="0.50126659"
                           z3="8.38974"
                           zFract="0.37757606"/>
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                           id="a40"
                           x3="4.21064"
                           xFract="0.498891"
                           y3="2.10282"
                           yFract="0.24914929"
                           z3="4.2246"
                           zFract="0.19012601"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.02715"
                           xFract="0.00321682"
                           y3="2.24925"
                           yFract="0.26649882"
                           z3="6.37141"
                           zFract="0.28674212"/>
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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="2.07931"
                           xFract="0.24636374"
                           y3="0.03583"
                           yFract="0.00424526"
                           z3="6.30976"
                           zFract="0.2839676"/>
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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="-0.00294194"
                           y3="0.02474"
                           yFract="0.00293128"
                           z3="4.18769"
                           zFract="0.1884649"/>
                     <atom elementType="O"
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                           x3="0.02294"
                           xFract="0.00271801"
                           y3="0.05856"
                           yFract="0.00693839"
                           z3="8.55058"
                           zFract="0.38481458"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25052014"
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                     <bond atomRefs2="a21 a54" order="S"/>
                     <bond atomRefs2="a21 a56" order="S"/>
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                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a67" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.20">
                  <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="0.03466"
                           xFract="0.00410664"
                           y3="4.25283"
                           yFract="0.50388981"
                           z3="10.0616"
                           zFract="0.45281728"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12095"
                           xFract="0.25129739"
                           y3="2.11961"
                           yFract="0.25113863"
                           z3="6.34086"
                           zFract="0.28536724"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11059"
                           xFract="0.25006991"
                           y3="4.23585"
                           yFract="0.50187796"
                           z3="4.17321"
                           zFract="0.18781323"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32343"
                           xFract="0.74922156"
                           y3="-0.00813"
                           yFract="-0.00096327"
                           z3="8.4170"
                           zFract="0.37880288"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24025"
                           xFract="0.50239929"
                           y3="4.23669"
                           yFract="0.50197749"
                           z3="6.35146"
                           zFract="0.28584428"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11035"
                           xFract="0.25004147"
                           y3="-0.00472"
                           yFract="-0.00055924"
                           z3="4.19474"
                           zFract="0.18878218"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23613"
                           xFract="0.50191114"
                           y3="6.31007"
                           yFract="0.74763863"
                           z3="8.50929"
                           zFract="0.38295635"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32233"
                           xFract="0.74909123"
                           y3="4.24454"
                           yFract="0.50290758"
                           z3="8.37956"
                           zFract="0.37711791"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32403"
                           xFract="0.74929265"
                           y3="6.33094"
                           yFract="0.75011137"
                           z3="6.31768"
                           zFract="0.28432403"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31889"
                           xFract="0.74868365"
                           y3="4.22081"
                           yFract="0.50009597"
                           z3="4.17597"
                           zFract="0.18793744"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29389"
                           xFract="0.74572156"
                           y3="0.01049"
                           yFract="0.00124289"
                           z3="4.19248"
                           zFract="0.18868047"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2053"
                           xFract="0.49825829"
                           y3="2.07698"
                           yFract="0.24608768"
                           z3="8.43099"
                           zFract="0.37943249"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00034"
                           xFract="0.00004028"
                           y3="6.32968"
                           yFract="0.74996209"
                           z3="4.20414"
                           zFract="0.18920522"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.06663"
                           xFract="-0.00789455"
                           y3="6.38053"
                           yFract="0.75598697"
                           z3="8.56305"
                           zFract="0.38537579"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.04734"
                           xFract="0.005609"
                           y3="4.23948"
                           yFract="0.50230806"
                           z3="6.21423"
                           zFract="0.27966832"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19575"
                           xFract="0.49712678"
                           y3="6.32911"
                           yFract="0.74989455"
                           z3="4.27241"
                           zFract="0.19227768"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20873"
                           xFract="0.49866469"
                           y3="-0.04993"
                           yFract="-0.00591588"
                           z3="6.33409"
                           zFract="0.28506256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00412"
                           xFract="-0.00048815"
                           y3="2.05886"
                           yFract="0.24394076"
                           z3="8.50348"
                           zFract="0.38269487"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.0108"
                           xFract="-0.00127962"
                           y3="2.12363"
                           yFract="0.25161493"
                           z3="4.20971"
                           zFract="0.1894559"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.08948"
                           xFract="0.24756872"
                           y3="-0.01479"
                           yFract="-0.00175237"
                           z3="8.49282"
                           zFract="0.38221512"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09531"
                           xFract="0.24825948"
                           y3="6.34292"
                           yFract="0.75153081"
                           z3="6.38185"
                           zFract="0.28721197"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33515"
                           xFract="0.75061019"
                           y3="2.09324"
                           yFract="0.24801422"
                           z3="6.3544"
                           zFract="0.2859766"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02273"
                           xFract="0.00269313"
                           y3="-0.04111"
                           yFract="-0.00487085"
                           z3="6.32846"
                           zFract="0.28480918"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.18317"
                           xFract="0.25866943"
                           y3="4.22727"
                           yFract="0.50086137"
                           z3="8.39391"
                           zFract="0.37776373"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20791"
                           xFract="0.49856754"
                           y3="2.09914"
                           yFract="0.24871327"
                           z3="4.23563"
                           zFract="0.19062241"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03298"
                           xFract="0.00390758"
                           y3="2.30281"
                           yFract="0.27284479"
                           z3="6.41185"
                           zFract="0.28856211"/>
                     <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="2.07164"
                           xFract="0.24545498"
                           y3="0.04241"
                           yFract="0.00502488"
                           z3="6.32273"
                           zFract="0.28455131"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.02585"
                           xFract="-0.0030628"
                           y3="0.02667"
                           yFract="0.00315995"
                           z3="4.20128"
                           zFract="0.18907651"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0364"
                           xFract="0.0043128"
                           y3="0.07529"
                           yFract="0.00892062"
                           z3="8.54035"
                           zFract="0.38435419"/>
                     <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="0.25007227"
                           y3="2.1033"
                           yFract="0.24920616"
                           z3="4.23132"
                           zFract="0.19042844"/>
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                           xFract="0.25368246"
                           y3="2.17362"
                           yFract="0.25753791"
                           z3="8.53269"
                           zFract="0.38400945"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49636967"
                           y3="2.24357"
                           yFract="0.26582583"
                           z3="6.36385"
                           zFract="0.28640189"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75620142"
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                           zFract="0.28455671"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49812085"
                           y3="-0.0332"
                           yFract="-0.00393365"
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                           xFract="0.49708057"
                           y3="-0.03958"
                           yFract="-0.00468957"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3064"
                           xFract="0.74720379"
                           y3="2.10064"
                           yFract="0.248891"
                           z3="4.27195"
                           zFract="0.19225698"/>
                     <atom elementType="O"
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                           xFract="0.74375474"
                           y3="2.08154"
                           yFract="0.24662796"
                           z3="8.43763"
                           zFract="0.37973132"/>
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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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                           xFract="-0.00222512"
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                           yFract="0.73316825"
                           z3="6.35131"
                           zFract="0.28583753"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.23443"
                           xFract="0.26474289"
                           y3="4.19398"
                           yFract="0.49691706"
                           z3="6.29055"
                           zFract="0.28310306"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.21">
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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="0.50170498"
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                           yFract="0.50137678"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.0000"
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                           y3="2.1100"
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                           y3="4.24242"
                           yFract="0.5026564"
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                           y3="6.33311"
                           yFract="0.75036848"
                           z3="6.31933"
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                           y3="4.22468"
                           yFract="0.5005545"
                           z3="4.17728"
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                           y3="0.00491"
                           yFract="0.00058175"
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                           yFract="0.75024289"
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                           yFract="0.2500"
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                           yFract="0.50249052"
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                           y3="6.32835"
                           yFract="0.7498045"
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                           yFract="-0.00511967"
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                           zFract="0.28499145"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="2.1100"
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                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.0356"
                           xFract="0.00421801"
                           y3="4.2542"
                           yFract="0.50405213"
                           z3="10.01543"
                           zFract="0.45073942"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.11942"
                           xFract="0.25111611"
                           y3="2.11954"
                           yFract="0.25113033"
                           z3="6.34151"
                           zFract="0.28539649"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11116"
                           xFract="0.25013744"
                           y3="4.23539"
                           yFract="0.50182346"
                           z3="4.17575"
                           zFract="0.18792754"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31714"
                           xFract="0.7484763"
                           y3="-0.01031"
                           yFract="-0.00122156"
                           z3="8.41572"
                           zFract="0.37874527"/>
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                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23776"
                           xFract="0.50210427"
                           y3="4.23271"
                           yFract="0.50150592"
                           z3="6.34723"
                           zFract="0.28565392"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11063"
                           xFract="0.25007464"
                           y3="-0.00595"
                           yFract="-0.00070498"
                           z3="4.19148"
                           zFract="0.18863546"/>
                     <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="a11"
                           x3="4.23775"
                           xFract="0.50210308"
                           y3="6.31905"
                           yFract="0.74870261"
                           z3="8.50266"
                           zFract="0.38265797"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.31628"
                           xFract="0.74837441"
                           y3="4.24378"
                           yFract="0.50281754"
                           z3="8.37448"
                           zFract="0.37688929"/>
                     <atom elementType="Mg"
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                           x3="6.32583"
                           xFract="0.74950592"
                           y3="6.3320"
                           yFract="0.75023697"
                           z3="6.31992"
                           zFract="0.28442484"/>
                     <atom elementType="Mg"
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                           x3="6.31958"
                           xFract="0.7487654"
                           y3="4.22419"
                           yFract="0.50049645"
                           z3="4.17772"
                           zFract="0.1880162"/>
                     <atom elementType="Mg"
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                           x3="6.29594"
                           xFract="0.74596445"
                           y3="0.00558"
                           yFract="0.00066114"
                           z3="4.18979"
                           zFract="0.18855941"/>
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                           x3="4.20935"
                           xFract="0.49873815"
                           y3="2.07159"
                           yFract="0.24544905"
                           z3="8.42639"
                           zFract="0.37922547"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.00063"
                           xFract="-0.00007464"
                           y3="6.3316"
                           yFract="0.75018957"
                           z3="4.20343"
                           zFract="0.18917327"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.06184"
                           xFract="-0.00732701"
                           y3="6.3871"
                           yFract="0.7567654"
                           z3="8.55421"
                           zFract="0.38497795"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.04224"
                           xFract="0.00500474"
                           y3="4.24189"
                           yFract="0.5025936"
                           z3="6.21276"
                           zFract="0.27960216"/>
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                           x3="4.19996"
                           xFract="0.49762559"
                           y3="6.32824"
                           yFract="0.74979147"
                           z3="4.26563"
                           zFract="0.19197255"/>
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                           id="a29"
                           x3="4.21023"
                           xFract="0.49884242"
                           y3="-0.04512"
                           yFract="-0.00534597"
                           z3="6.33517"
                           zFract="0.28511116"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00705"
                           xFract="-0.00083531"
                           y3="2.05528"
                           yFract="0.24351659"
                           z3="8.49151"
                           zFract="0.38215617"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25129858"
                           z3="4.20642"
                           zFract="0.18930783"/>
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                           y3="-0.01721"
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                           xFract="0.24840047"
                           y3="6.34133"
                           yFract="0.75134242"
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                           xFract="0.75056635"
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                           z3="4.23139"
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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.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>
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                           x3="0.03753"
                           xFract="0.00444668"
                           y3="4.25313"
                           yFract="0.50392536"
                           z3="10.09848"
                           zFract="0.45447705"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.12025"
                           xFract="0.25121445"
                           y3="2.12047"
                           yFract="0.25124052"
                           z3="6.33934"
                           zFract="0.28529883"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11067"
                           xFract="0.25007938"
                           y3="4.23721"
                           yFract="0.5020391"
                           z3="4.17821"
                           zFract="0.18803825"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31991"
                           xFract="0.7488045"
                           y3="-0.0137"
                           yFract="-0.00162322"
                           z3="8.41251"
                           zFract="0.37860081"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24006"
                           xFract="0.50237678"
                           y3="4.2347"
                           yFract="0.50174171"
                           z3="6.35356"
                           zFract="0.28593879"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10766"
                           xFract="0.24972275"
                           y3="-0.00618"
                           yFract="-0.00073223"
                           z3="4.19634"
                           zFract="0.18885419"/>
                     <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="a11"
                           x3="4.2377"
                           xFract="0.50209716"
                           y3="6.31443"
                           yFract="0.74815521"
                           z3="8.50652"
                           zFract="0.38283168"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3160"
                           xFract="0.74834123"
                           y3="4.24628"
                           yFract="0.50311374"
                           z3="8.37967"
                           zFract="0.37712286"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32513"
                           xFract="0.74942299"
                           y3="6.32996"
                           yFract="0.74999526"
                           z3="6.32101"
                           zFract="0.2844739"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31976"
                           xFract="0.74878673"
                           y3="4.22328"
                           yFract="0.50038863"
                           z3="4.17854"
                           zFract="0.18805311"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29661"
                           xFract="0.74604384"
                           y3="0.00682"
                           yFract="0.00080806"
                           z3="4.1915"
                           zFract="0.18863636"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20644"
                           xFract="0.49839336"
                           y3="2.07595"
                           yFract="0.24596564"
                           z3="8.42528"
                           zFract="0.37917552"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00083"
                           xFract="0.00009834"
                           y3="6.33076"
                           yFract="0.75009005"
                           z3="4.20777"
                           zFract="0.18936859"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.06513"
                           xFract="-0.00771682"
                           y3="6.38575"
                           yFract="0.75660545"
                           z3="8.55957"
                           zFract="0.38521917"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.04598"
                           xFract="0.00544787"
                           y3="4.24349"
                           yFract="0.50278318"
                           z3="6.21983"
                           zFract="0.27992034"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19565"
                           xFract="0.49711493"
                           y3="6.32805"
                           yFract="0.74976896"
                           z3="4.2698"
                           zFract="0.19216022"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20861"
                           xFract="0.49865047"
                           y3="-0.04863"
                           yFract="-0.00576185"
                           z3="6.34006"
                           zFract="0.28533123"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00325"
                           xFract="-0.00038507"
                           y3="2.06278"
                           yFract="0.24440521"
                           z3="8.50336"
                           zFract="0.38268947"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00779"
                           xFract="-0.00092299"
                           y3="2.12298"
                           yFract="0.25153791"
                           z3="4.21084"
                           zFract="0.18950675"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09325"
                           xFract="0.2480154"
                           y3="-0.01757"
                           yFract="-0.00208175"
                           z3="8.49209"
                           zFract="0.38218227"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0954"
                           xFract="0.24827014"
                           y3="6.34285"
                           yFract="0.75152251"
                           z3="6.37974"
                           zFract="0.28711701"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33471"
                           xFract="0.75055806"
                           y3="2.09404"
                           yFract="0.248109"
                           z3="6.35337"
                           zFract="0.28593024"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02185"
                           xFract="0.00258886"
                           y3="-0.0413"
                           yFract="-0.00489336"
                           z3="6.33134"
                           zFract="0.28493879"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1865"
                           xFract="0.25906398"
                           y3="4.22888"
                           yFract="0.50105213"
                           z3="8.39623"
                           zFract="0.37786814"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20446"
                           xFract="0.49815877"
                           y3="2.10078"
                           yFract="0.24890758"
                           z3="4.23414"
                           zFract="0.19055536"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.0364"
                           xFract="0.0043128"
                           y3="2.29794"
                           yFract="0.27226777"
                           z3="6.41354"
                           zFract="0.28863816"/>
                     <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="2.07144"
                           xFract="0.24543128"
                           y3="0.04395"
                           yFract="0.00520735"
                           z3="6.32319"
                           zFract="0.28457201"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00296209"
                           y3="0.02724"
                           yFract="0.00322749"
                           z3="4.20312"
                           zFract="0.18915932"/>
                     <atom elementType="O"
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                           x3="0.03492"
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                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
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                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.03492"
                           xFract="0.00413744"
                           y3="4.25126"
                           yFract="0.50370379"
                           z3="10.09339"
                           zFract="0.45424797"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11962"
                           xFract="0.25113981"
                           y3="2.12103"
                           yFract="0.25130687"
                           z3="6.33958"
                           zFract="0.28530963"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11077"
                           xFract="0.25009123"
                           y3="4.23763"
                           yFract="0.50208886"
                           z3="4.18049"
                           zFract="0.18814086"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31788"
                           xFract="0.74856398"
                           y3="-0.01545"
                           yFract="-0.00183057"
                           z3="8.41094"
                           zFract="0.37853015"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24017"
                           xFract="0.50238981"
                           y3="4.2330"
                           yFract="0.50154028"
                           z3="6.35431"
                           zFract="0.28597255"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1067"
                           xFract="0.249609"
                           y3="-0.00672"
                           yFract="-0.00079621"
                           z3="4.19663"
                           zFract="0.18886724"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23837"
                           xFract="0.50217654"
                           y3="6.31643"
                           yFract="0.74839218"
                           z3="8.50539"
                           zFract="0.38278083"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31469"
                           xFract="0.74818602"
                           y3="4.24646"
                           yFract="0.50313507"
                           z3="8.38104"
                           zFract="0.37718452"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32582"
                           xFract="0.74950474"
                           y3="6.32946"
                           yFract="0.74993602"
                           z3="6.32234"
                           zFract="0.28453375"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32006"
                           xFract="0.74882227"
                           y3="4.22462"
                           yFract="0.50054739"
                           z3="4.1799"
                           zFract="0.18811431"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.2977"
                           xFract="0.74617299"
                           y3="0.00483"
                           yFract="0.00057227"
                           z3="4.19105"
                           zFract="0.18861611"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20752"
                           xFract="0.49852133"
                           y3="2.07514"
                           yFract="0.24586967"
                           z3="8.42325"
                           zFract="0.37908416"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00075"
                           xFract="0.00008886"
                           y3="6.3314"
                           yFract="0.75016588"
                           z3="4.20928"
                           zFract="0.18943654"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0643"
                           xFract="-0.00761848"
                           y3="6.38657"
                           yFract="0.75670261"
                           z3="8.55851"
                           zFract="0.38517147"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.04517"
                           xFract="0.0053519"
                           y3="4.24556"
                           yFract="0.50302844"
                           z3="6.2230"
                           zFract="0.28006301"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19608"
                           xFract="0.49716588"
                           y3="6.32767"
                           yFract="0.74972393"
                           z3="4.26839"
                           zFract="0.19209676"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20865"
                           xFract="0.49865521"
                           y3="-0.04787"
                           yFract="-0.0056718"
                           z3="6.34271"
                           zFract="0.2854505"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00337"
                           xFract="-0.00039929"
                           y3="2.06492"
                           yFract="0.24465877"
                           z3="8.50373"
                           zFract="0.38270612"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00633"
                           xFract="-0.00075"
                           y3="2.12257"
                           yFract="0.25148934"
                           z3="4.21128"
                           zFract="0.18952655"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09588"
                           xFract="0.24832701"
                           y3="-0.01881"
                           yFract="-0.00222867"
                           z3="8.49169"
                           zFract="0.38216427"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09556"
                           xFract="0.2482891"
                           y3="6.34262"
                           yFract="0.75149526"
                           z3="6.37887"
                           zFract="0.28707786"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33478"
                           xFract="0.75056635"
                           y3="2.09466"
                           yFract="0.24818246"
                           z3="6.35377"
                           zFract="0.28594824"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02138"
                           xFract="0.00253318"
                           y3="-0.04127"
                           yFract="-0.00488981"
                           z3="6.33213"
                           zFract="0.28497435"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.18755"
                           xFract="0.25918839"
                           y3="4.22956"
                           yFract="0.5011327"
                           z3="8.39814"
                           zFract="0.3779541"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20308"
                           xFract="0.49799526"
                           y3="2.10155"
                           yFract="0.24899882"
                           z3="4.23355"
                           zFract="0.1905288"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03766"
                           xFract="0.00446209"
                           y3="2.29466"
                           yFract="0.27187915"
                           z3="6.41357"
                           zFract="0.28863951"/>
                     <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="2.07111"
                           xFract="0.24539218"
                           y3="0.04417"
                           yFract="0.00523341"
                           z3="6.32334"
                           zFract="0.28457876"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.02471"
                           xFract="-0.00292773"
                           y3="0.0276"
                           yFract="0.00327014"
                           z3="4.20382"
                           zFract="0.18919082"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03422"
                           xFract="0.0040545"
                           y3="0.06336"
                           yFract="0.00750711"
                           z3="8.53794"
                           zFract="0.38424572"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24984834"
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                           yFract="0.24950355"
                           z3="4.2338"
                           zFract="0.19054005"/>
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                           xFract="0.25333649"
                           y3="2.18104"
                           yFract="0.25841706"
                           z3="8.53359"
                           zFract="0.38404995"/>
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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="0.49612678"
                           y3="2.2380"
                           yFract="0.26516588"
                           z3="6.36537"
                           zFract="0.2864703"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.7561564"
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                           yFract="-0.00429028"
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                           zFract="0.28468542"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49833412"
                           y3="-0.02902"
                           yFract="-0.00343839"
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                           zFract="0.18807246"/>
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                           xFract="0.49679384"
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                           yFract="-0.00461019"
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                           zFract="0.38432493"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.30912"
                           xFract="0.74752607"
                           y3="2.1031"
                           yFract="0.24918246"
                           z3="4.26913"
                           zFract="0.19213006"/>
                     <atom elementType="O"
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                           x3="6.28303"
                           xFract="0.74443483"
                           y3="2.09004"
                           yFract="0.24763507"
                           z3="8.4493"
                           zFract="0.38025653"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="-0.02148"
                           xFract="-0.00254502"
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                           yFract="0.73407701"
                           z3="6.3528"
                           zFract="0.28590459"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.23422"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.26">
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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="0.50240403"
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                           yFract="0.7500"
                           z3="0.0000"
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                           y3="4.24911"
                           yFract="0.50344905"
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                           yFract="0.74957464"
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                           xFract="0.74893365"
                           y3="4.22724"
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                           y3="2.0769"
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                           yFract="0.2500"
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                           yFract="0.74958768"
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                           zFract="0.28594734"/>
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                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.02754"
                           xFract="0.00326303"
                           y3="4.24271"
                           yFract="0.50269076"
                           z3="10.17848"
                           zFract="0.45807741"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11726"
                           xFract="0.25086019"
                           y3="2.12454"
                           yFract="0.25172275"
                           z3="6.34011"
                           zFract="0.28533348"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11042"
                           xFract="0.25004976"
                           y3="4.24104"
                           yFract="0.50249289"
                           z3="4.19289"
                           zFract="0.18869892"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31262"
                           xFract="0.74794076"
                           y3="-0.02484"
                           yFract="-0.00294313"
                           z3="8.4018"
                           zFract="0.37811881"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24312"
                           xFract="0.50273934"
                           y3="4.2289"
                           yFract="0.5010545"
                           z3="6.36408"
                           zFract="0.28641224"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10019"
                           xFract="0.24883768"
                           y3="-0.00896"
                           yFract="-0.00106161"
                           z3="4.20289"
                           zFract="0.18914896"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24073"
                           xFract="0.50245616"
                           y3="6.31896"
                           yFract="0.74869194"
                           z3="8.5048"
                           zFract="0.38275428"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3114"
                           xFract="0.74779621"
                           y3="4.24906"
                           yFract="0.50344313"
                           z3="8.39597"
                           zFract="0.37785644"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32802"
                           xFract="0.7497654"
                           y3="6.32522"
                           yFract="0.74943365"
                           z3="6.32928"
                           zFract="0.28484608"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32176"
                           xFract="0.7490237"
                           y3="4.22937"
                           yFract="0.50111019"
                           z3="4.18674"
                           zFract="0.18842214"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30259"
                           xFract="0.74675237"
                           y3="-0.00237"
                           yFract="-0.00028081"
                           z3="4.19136"
                           zFract="0.18863006"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2096"
                           xFract="0.49876777"
                           y3="2.07633"
                           yFract="0.24601066"
                           z3="8.41465"
                           zFract="0.37869712"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00155"
                           xFract="0.00018365"
                           y3="6.33306"
                           yFract="0.75036256"
                           z3="4.22017"
                           zFract="0.18992664"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.06353"
                           xFract="-0.00752725"
                           y3="6.38575"
                           yFract="0.75660545"
                           z3="8.56119"
                           zFract="0.38529208"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.04542"
                           xFract="0.00538152"
                           y3="4.2550"
                           yFract="0.50414692"
                           z3="6.24597"
                           zFract="0.28109676"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19389"
                           xFract="0.4969064"
                           y3="6.32609"
                           yFract="0.74953673"
                           z3="4.26654"
                           zFract="0.1920135"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20715"
                           xFract="0.49847749"
                           y3="-0.04807"
                           yFract="-0.0056955"
                           z3="6.35883"
                           zFract="0.28617597"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="-0.00024"
                           xFract="-0.00002844"
                           y3="2.08154"
                           yFract="0.24662796"
                           z3="8.51966"
                           zFract="0.38342304"/>
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                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a34"
                           x3="-0.00139"
                           xFract="-0.00016469"
                           y3="2.1233"
                           yFract="0.25157583"
                           z3="4.21811"
                           zFract="0.18983393"/>
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                           id="a35"
                           x3="2.09959"
                           xFract="0.24876659"
                           y3="-0.02442"
                           yFract="-0.00289336"
                           z3="8.49518"
                           zFract="0.38232133"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0958"
                           xFract="0.24831754"
                           y3="6.3429"
                           yFract="0.75152844"
                           z3="6.38243"
                           zFract="0.28723807"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33597"
                           xFract="0.75070735"
                           y3="2.09534"
                           yFract="0.24826303"
                           z3="6.35336"
                           zFract="0.28592979"/>
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                           xFract="0.00229621"
                           y3="-0.04186"
                           yFract="-0.00495972"
                           z3="6.34716"
                           zFract="0.28565077"/>
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                           id="a39"
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                           xFract="0.25892299"
                           y3="4.23264"
                           yFract="0.50149763"
                           z3="8.41197"
                           zFract="0.37857651"/>
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                           xFract="0.49699171"
                           y3="2.10435"
                           yFract="0.24933057"
                           z3="4.23389"
                           zFract="0.1905441"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
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                           yFract="0.27213863"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00565758"
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                           y3="0.0000"
                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.0256"
                           xFract="0.00303318"
                           y3="4.24043"
                           yFract="0.50242062"
                           z3="10.19835"
                           zFract="0.45897165"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.11606"
                           xFract="0.25071801"
                           y3="2.12556"
                           yFract="0.2518436"
                           z3="6.34157"
                           zFract="0.28539919"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11028"
                           xFract="0.25003318"
                           y3="4.24164"
                           yFract="0.50256398"
                           z3="4.19644"
                           zFract="0.18885869"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3106"
                           xFract="0.74770142"
                           y3="-0.02642"
                           yFract="-0.00313033"
                           z3="8.39995"
                           zFract="0.37803555"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24363"
                           xFract="0.50279976"
                           y3="4.22767"
                           yFract="0.50090877"
                           z3="6.36593"
                           zFract="0.2864955"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09905"
                           xFract="0.24870261"
                           y3="-0.00948"
                           yFract="-0.00112322"
                           z3="4.20389"
                           zFract="0.18919397"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24129"
                           xFract="0.50252251"
                           y3="6.32018"
                           yFract="0.74883649"
                           z3="8.50392"
                           zFract="0.38271467"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31163"
                           xFract="0.74782346"
                           y3="4.24902"
                           yFract="0.50343839"
                           z3="8.40146"
                           zFract="0.37810351"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32885"
                           xFract="0.74986374"
                           y3="6.32427"
                           yFract="0.74932109"
                           z3="6.33134"
                           zFract="0.28493879"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32236"
                           xFract="0.74909479"
                           y3="4.23106"
                           yFract="0.50131043"
                           z3="4.18887"
                           zFract="0.188518"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30381"
                           xFract="0.74689692"
                           y3="-0.00495"
                           yFract="-0.00058649"
                           z3="4.19133"
                           zFract="0.18862871"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2111"
                           xFract="0.4989455"
                           y3="2.07588"
                           yFract="0.24595735"
                           z3="8.41266"
                           zFract="0.37860756"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00132"
                           xFract="0.0001564"
                           y3="6.33369"
                           yFract="0.7504372"
                           z3="4.22275"
                           zFract="0.19004275"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0623"
                           xFract="-0.00738152"
                           y3="6.38437"
                           yFract="0.75644194"
                           z3="8.56171"
                           zFract="0.38531548"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.04465"
                           xFract="0.00529028"
                           y3="4.25721"
                           yFract="0.50440877"
                           z3="6.25289"
                           zFract="0.28140819"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1943"
                           xFract="0.49695498"
                           y3="6.32574"
                           yFract="0.74949526"
                           z3="4.26501"
                           zFract="0.19194464"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20701"
                           xFract="0.4984609"
                           y3="-0.0473"
                           yFract="-0.00560427"
                           z3="6.36288"
                           zFract="0.28635824"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00015"
                           xFract="-0.00001777"
                           y3="2.08519"
                           yFract="0.24706043"
                           z3="8.5233"
                           zFract="0.38358686"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00019"
                           xFract="0.00002251"
                           y3="2.12331"
                           yFract="0.25157701"
                           z3="4.21957"
                           zFract="0.18989964"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10202"
                           xFract="0.2490545"
                           y3="-0.02615"
                           yFract="-0.00309834"
                           z3="8.49532"
                           zFract="0.38232763"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09645"
                           xFract="0.24839455"
                           y3="6.34252"
                           yFract="0.75148341"
                           z3="6.38266"
                           zFract="0.28724842"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33683"
                           xFract="0.75080924"
                           y3="2.0961"
                           yFract="0.24835308"
                           z3="6.35435"
                           zFract="0.28597435"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0187"
                           xFract="0.00221564"
                           y3="-0.0414"
                           yFract="-0.00490521"
                           z3="6.35037"
                           zFract="0.28579523"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.18548"
                           xFract="0.25894313"
                           y3="4.23378"
                           yFract="0.5016327"
                           z3="8.41708"
                           zFract="0.37880648"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19288"
                           xFract="0.49678673"
                           y3="2.10513"
                           yFract="0.24942299"
                           z3="4.23344"
                           zFract="0.19052385"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.04821"
                           xFract="0.00571209"
                           y3="2.29481"
                           yFract="0.27189692"
                           z3="6.43088"
                           zFract="0.28941854"/>
                     <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="2.06576"
                           xFract="0.24475829"
                           y3="0.04791"
                           yFract="0.00567654"
                           z3="6.32996"
                           zFract="0.28487669"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.02291"
                           xFract="-0.00271445"
                           y3="0.03049"
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                     <bond atomRefs2="a19 a57" order="S"/>
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                     <bond atomRefs2="a23 a70" order="S"/>
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                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.01206"
                           xFract="0.00142891"
                           y3="4.22876"
                           yFract="0.50103791"
                           z3="10.23266"
                           zFract="0.46051575"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11123"
                           xFract="0.25014573"
                           y3="2.12906"
                           yFract="0.25225829"
                           z3="6.3495"
                           zFract="0.28575608"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10941"
                           xFract="0.24993009"
                           y3="4.24311"
                           yFract="0.50273815"
                           z3="4.20871"
                           zFract="0.18941089"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3042"
                           xFract="0.74694313"
                           y3="-0.02968"
                           yFract="-0.00351659"
                           z3="8.39561"
                           zFract="0.37784023"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24451"
                           xFract="0.50290403"
                           y3="4.22469"
                           yFract="0.50055569"
                           z3="6.37062"
                           zFract="0.28670657"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09664"
                           xFract="0.24841706"
                           y3="-0.01083"
                           yFract="-0.00128318"
                           z3="4.20674"
                           zFract="0.18932223"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24277"
                           xFract="0.50269787"
                           y3="6.32391"
                           yFract="0.74927844"
                           z3="8.50006"
                           zFract="0.38254095"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31325"
                           xFract="0.7480154"
                           y3="4.24775"
                           yFract="0.50328791"
                           z3="8.42351"
                           zFract="0.37909586"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33178"
                           xFract="0.7502109"
                           y3="6.32146"
                           yFract="0.74898815"
                           z3="6.33938"
                           zFract="0.28530063"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32499"
                           xFract="0.7494064"
                           y3="4.23655"
                           yFract="0.5019609"
                           z3="4.19642"
                           zFract="0.18885779"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30746"
                           xFract="0.74732938"
                           y3="-0.01387"
                           yFract="-0.00164336"
                           z3="4.19175"
                           zFract="0.18864761"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21741"
                           xFract="0.49969313"
                           y3="2.07386"
                           yFract="0.24571801"
                           z3="8.40684"
                           zFract="0.37834563"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00003"
                           xFract="-0.00000355"
                           y3="6.33569"
                           yFract="0.75067417"
                           z3="4.23116"
                           zFract="0.19042124"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.05611"
                           xFract="-0.0066481"
                           y3="6.3768"
                           yFract="0.75554502"
                           z3="8.56415"
                           zFract="0.38542529"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.04077"
                           xFract="0.00483057"
                           y3="4.26324"
                           yFract="0.50512322"
                           z3="6.27909"
                           zFract="0.28258731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19707"
                           xFract="0.49728318"
                           y3="6.32479"
                           yFract="0.7493827"
                           z3="4.25838"
                           zFract="0.19164626"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20682"
                           xFract="0.49843839"
                           y3="-0.04303"
                           yFract="-0.00509834"
                           z3="6.37523"
                           zFract="0.28691404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00079"
                           xFract="-0.0000936"
                           y3="2.0944"
                           yFract="0.24815166"
                           z3="8.53594"
                           zFract="0.38415572"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00532"
                           xFract="0.00063033"
                           y3="2.1236"
                           yFract="0.25161137"
                           z3="4.22438"
                           zFract="0.19011611"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11045"
                           xFract="0.25005332"
                           y3="-0.03214"
                           yFract="-0.00380806"
                           z3="8.49455"
                           zFract="0.38229298"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10014"
                           xFract="0.24883175"
                           y3="6.34041"
                           yFract="0.75123341"
                           z3="6.38277"
                           zFract="0.28725338"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34139"
                           xFract="0.75134953"
                           y3="2.09966"
                           yFract="0.24877488"
                           z3="6.35937"
                           zFract="0.28620027"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01619"
                           xFract="0.00191825"
                           y3="-0.03796"
                           yFract="-0.00449763"
                           z3="6.36129"
                           zFract="0.28628668"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.18751"
                           xFract="0.25918365"
                           y3="4.23823"
                           yFract="0.50215995"
                           z3="8.43792"
                           zFract="0.37974437"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.18874"
                           xFract="0.49629621"
                           y3="2.1075"
                           yFract="0.24970379"
                           z3="4.23108"
                           zFract="0.19041764"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.05178"
                           xFract="0.00613507"
                           y3="2.28547"
                           yFract="0.27079028"
                           z3="6.43474"
                           zFract="0.28959226"/>
                     <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="2.06305"
                           xFract="0.2444372"
                           y3="0.04724"
                           yFract="0.00559716"
                           z3="6.33235"
                           zFract="0.28498425"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.02156"
                           xFract="-0.0025545"
                           y3="0.03145"
                           yFract="0.0037263"
                           z3="4.21821"
                           zFract="0.18983843"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03434"
                           xFract="0.00406872"
                           y3="0.04574"
                           yFract="0.00541943"
                           z3="8.52794"
                           zFract="0.38379568"/>
                     <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="0.24880924"
                           y3="2.11362"
                           yFract="0.25042891"
                           z3="4.24001"
                           zFract="0.19081953"/>
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                           xFract="0.25204739"
                           y3="2.20814"
                           yFract="0.26162796"
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                           zFract="0.38442529"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4960936"
                           y3="2.21373"
                           yFract="0.26229028"
                           z3="6.36475"
                           zFract="0.28644239"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75647867"
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                           yFract="-0.00534123"
                           z3="6.33316"
                           zFract="0.2850207"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.4987346"
                           y3="-0.01461"
                           yFract="-0.00173104"
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                           zFract="0.18885374"/>
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                           xFract="0.49456754"
                           y3="-0.03587"
                           yFract="-0.00425"
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                           zFract="0.3835342"/>
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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="6.3176"
                           xFract="0.74853081"
                           y3="2.1102"
                           yFract="0.2500237"
                           z3="4.26694"
                           zFract="0.1920315"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.30217"
                           xFract="0.74670261"
                           y3="2.1035"
                           yFract="0.24922986"
                           z3="8.47809"
                           zFract="0.38155221"/>
                     <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="-0.02497"
                           xFract="-0.00295853"
                           y3="6.21889"
                           yFract="0.73683531"
                           z3="6.37129"
                           zFract="0.28673672"/>
                     <atom elementType="O"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.00363"
                           xFract="0.00043009"
                           y3="4.22249"
                           yFract="0.50029502"
                           z3="10.22785"
                           zFract="0.46029928"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11133"
                           xFract="0.25015758"
                           y3="2.1286"
                           yFract="0.25220379"
                           z3="6.35479"
                           zFract="0.28599415"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10805"
                           xFract="0.24976896"
                           y3="4.24191"
                           yFract="0.50259597"
                           z3="4.20856"
                           zFract="0.18940414"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.30884"
                           xFract="0.74749289"
                           y3="-0.02621"
                           yFract="-0.00310545"
                           z3="8.40074"
                           zFract="0.37807111"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24231"
                           xFract="0.50264336"
                           y3="4.22885"
                           yFract="0.50104858"
                           z3="6.3674"
                           zFract="0.28656166"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09964"
                           xFract="0.24877251"
                           y3="-0.00963"
                           yFract="-0.001141"
                           z3="4.20778"
                           zFract="0.18936904"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24187"
                           xFract="0.50259123"
                           y3="6.32091"
                           yFract="0.74892299"
                           z3="8.49975"
                           zFract="0.382527"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31304"
                           xFract="0.74799052"
                           y3="4.24676"
                           yFract="0.50317062"
                           z3="8.43229"
                           zFract="0.379491"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3314"
                           xFract="0.75016588"
                           y3="6.32249"
                           yFract="0.74911019"
                           z3="6.34314"
                           zFract="0.28546985"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32679"
                           xFract="0.74961967"
                           y3="4.23359"
                           yFract="0.50161019"
                           z3="4.19637"
                           zFract="0.18885554"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3061"
                           xFract="0.74716825"
                           y3="-0.01163"
                           yFract="-0.00137796"
                           z3="4.1944"
                           zFract="0.18876688"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21792"
                           xFract="0.49975355"
                           y3="2.07536"
                           yFract="0.24589573"
                           z3="8.40862"
                           zFract="0.37842574"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00016"
                           xFract="-0.00001896"
                           y3="6.33453"
                           yFract="0.75053673"
                           z3="4.23137"
                           zFract="0.19043069"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.05254"
                           xFract="-0.00622512"
                           y3="6.36982"
                           yFract="0.75471801"
                           z3="8.56737"
                           zFract="0.38557021"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03924"
                           xFract="0.00464929"
                           y3="4.25998"
                           yFract="0.50473697"
                           z3="6.2866"
                           zFract="0.28292529"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1984"
                           xFract="0.49744076"
                           y3="6.3252"
                           yFract="0.74943128"
                           z3="4.25701"
                           zFract="0.19158461"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20692"
                           xFract="0.49845024"
                           y3="-0.03964"
                           yFract="-0.00469668"
                           z3="6.37007"
                           zFract="0.28668182"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00117"
                           xFract="-0.00013863"
                           y3="2.08693"
                           yFract="0.24726659"
                           z3="8.54038"
                           zFract="0.38435554"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00343"
                           xFract="0.0004064"
                           y3="2.12499"
                           yFract="0.25177607"
                           z3="4.22528"
                           zFract="0.19015662"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10515"
                           xFract="0.24942536"
                           y3="-0.03205"
                           yFract="-0.00379739"
                           z3="8.49271"
                           zFract="0.38221017"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10327"
                           xFract="0.24920261"
                           y3="6.3393"
                           yFract="0.7511019"
                           z3="6.38276"
                           zFract="0.28725293"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34529"
                           xFract="0.75181161"
                           y3="2.1013"
                           yFract="0.24896919"
                           z3="6.36108"
                           zFract="0.28627723"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01626"
                           xFract="0.00192654"
                           y3="-0.03315"
                           yFract="-0.00392773"
                           z3="6.36444"
                           zFract="0.28642844"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1903"
                           xFract="0.25951422"
                           y3="4.23907"
                           yFract="0.50225948"
                           z3="8.44653"
                           zFract="0.38013186"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19328"
                           xFract="0.49683412"
                           y3="2.10649"
                           yFract="0.24958412"
                           z3="4.23001"
                           zFract="0.19036949"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.04708"
                           xFract="0.0055782"
                           y3="2.28658"
                           yFract="0.2709218"
                           z3="6.43443"
                           zFract="0.28957831"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.06421"
                           xFract="0.24457464"
                           y3="0.04603"
                           yFract="0.00545379"
                           z3="6.3316"
                           zFract="0.2849505"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00253081"
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                           yFract="0.00347867"
                           z3="4.21574"
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                           xFract="0.00412559"
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                           yFract="0.00619905"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.33">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="-0.00106872"
                           y3="4.2131"
                           yFract="0.49918246"
                           z3="10.22064"
                           zFract="0.4599748"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11148"
                           xFract="0.25017536"
                           y3="2.12791"
                           yFract="0.25212204"
                           z3="6.36273"
                           zFract="0.28635149"/>
                     <atom elementType="Ni"
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                           x3="2.10602"
                           xFract="0.24952844"
                           y3="4.24012"
                           yFract="0.50238389"
                           z3="4.20833"
                           zFract="0.18939379"/>
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                           id="a5"
                           x3="6.31581"
                           xFract="0.74831872"
                           y3="-0.02101"
                           yFract="-0.00248934"
                           z3="8.40844"
                           zFract="0.37841764"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23901"
                           xFract="0.50225237"
                           y3="4.2351"
                           yFract="0.5017891"
                           z3="6.36259"
                           zFract="0.28634518"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10414"
                           xFract="0.24930569"
                           y3="-0.00783"
                           yFract="-0.00092773"
                           z3="4.20934"
                           zFract="0.18943924"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24053"
                           xFract="0.50243246"
                           y3="6.3164"
                           yFract="0.74838863"
                           z3="8.4993"
                           zFract="0.38250675"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31272"
                           xFract="0.74795261"
                           y3="4.24527"
                           yFract="0.50299408"
                           z3="8.44546"
                           zFract="0.38008371"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33083"
                           xFract="0.75009834"
                           y3="6.32404"
                           yFract="0.74929384"
                           z3="6.34878"
                           zFract="0.28572367"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32948"
                           xFract="0.74993839"
                           y3="4.22915"
                           yFract="0.50108412"
                           z3="4.19628"
                           zFract="0.18885149"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30405"
                           xFract="0.74692536"
                           y3="-0.00826"
                           yFract="-0.00097867"
                           z3="4.19836"
                           zFract="0.18894509"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2187"
                           xFract="0.49984597"
                           y3="2.07762"
                           yFract="0.24616351"
                           z3="8.41129"
                           zFract="0.3785459"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="-0.00034"
                           xFract="-0.00004028"
                           y3="6.33279"
                           yFract="0.75033057"
                           z3="4.23169"
                           zFract="0.19044509"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="-0.04719"
                           xFract="-0.00559123"
                           y3="6.35935"
                           yFract="0.75347749"
                           z3="8.57219"
                           zFract="0.38578713"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03695"
                           xFract="0.00437796"
                           y3="4.2551"
                           yFract="0.50415877"
                           z3="6.29785"
                           zFract="0.28343159"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20041"
                           xFract="0.49767891"
                           y3="6.32582"
                           yFract="0.74950474"
                           z3="4.25496"
                           zFract="0.19149235"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20707"
                           xFract="0.49846801"
                           y3="-0.03457"
                           yFract="-0.00409597"
                           z3="6.36233"
                           zFract="0.28633348"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="-0.00174"
                           xFract="-0.00020616"
                           y3="2.07572"
                           yFract="0.24593839"
                           z3="8.54706"
                           zFract="0.38465617"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.00059"
                           xFract="0.00006991"
                           y3="2.12708"
                           yFract="0.2520237"
                           z3="4.22663"
                           zFract="0.19021737"/>
                     <atom elementType="Zn"
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                           xFract="0.24848104"
                           y3="-0.03193"
                           yFract="-0.00378318"
                           z3="8.48994"
                           zFract="0.38208551"/>
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                           id="a36"
                           x3="2.10796"
                           xFract="0.24975829"
                           y3="6.33764"
                           yFract="0.75090521"
                           z3="6.38274"
                           zFract="0.28725203"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35115"
                           xFract="0.75250592"
                           y3="2.10377"
                           yFract="0.24926185"
                           z3="6.36364"
                           zFract="0.28639244"/>
                     <atom elementType="Zn"
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                           x3="0.01637"
                           xFract="0.00193957"
                           y3="-0.02594"
                           yFract="-0.00307346"
                           z3="6.36916"
                           zFract="0.28664086"/>
                     <atom elementType="Zn"
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                           xFract="0.26001066"
                           y3="4.24034"
                           yFract="0.50240995"
                           z3="8.45944"
                           zFract="0.38071287"/>
                     <atom elementType="Zn"
                           id="a40"
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                           xFract="0.497641"
                           y3="2.10499"
                           yFract="0.2494064"
                           z3="4.22841"
                           zFract="0.19029748"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.04001"
                           xFract="0.00474052"
                           y3="2.28824"
                           yFract="0.27111848"
                           z3="6.43395"
                           zFract="0.28955671"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.06595"
                           xFract="0.24478081"
                           y3="0.0442"
                           yFract="0.00523697"
                           z3="6.33047"
                           zFract="0.28489964"/>
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                     <bond atomRefs2="a18 a74" order="S"/>
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                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
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                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.00414"
                           xFract="-0.00049052"
                           y3="4.2166"
                           yFract="0.49959716"
                           z3="10.2258"
                           zFract="0.46020702"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11151"
                           xFract="0.25017891"
                           y3="2.12827"
                           yFract="0.25216469"
                           z3="6.35964"
                           zFract="0.28621242"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10682"
                           xFract="0.24962322"
                           y3="4.24074"
                           yFract="0.50245735"
                           z3="4.20846"
                           zFract="0.18939964"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31311"
                           xFract="0.74799882"
                           y3="-0.02302"
                           yFract="-0.00272749"
                           z3="8.40566"
                           zFract="0.37829253"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24035"
                           xFract="0.50241114"
                           y3="4.23229"
                           yFract="0.50145616"
                           z3="6.36454"
                           zFract="0.28643294"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10234"
                           xFract="0.24909242"
                           y3="-0.00847"
                           yFract="-0.00100355"
                           z3="4.20874"
                           zFract="0.18941224"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24113"
                           xFract="0.50250355"
                           y3="6.31842"
                           yFract="0.74862796"
                           z3="8.49954"
                           zFract="0.38251755"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31279"
                           xFract="0.7479609"
                           y3="4.24581"
                           yFract="0.50305806"
                           z3="8.44055"
                           zFract="0.37986274"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33109"
                           xFract="0.75012915"
                           y3="6.32347"
                           yFract="0.7492263"
                           z3="6.3468"
                           zFract="0.28563456"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32849"
                           xFract="0.74982109"
                           y3="4.23088"
                           yFract="0.5012891"
                           z3="4.19642"
                           zFract="0.18885779"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30496"
                           xFract="0.74703318"
                           y3="-0.00954"
                           yFract="-0.00113033"
                           z3="4.19686"
                           zFract="0.18887759"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21839"
                           xFract="0.49980924"
                           y3="2.07671"
                           yFract="0.24605569"
                           z3="8.41027"
                           zFract="0.3785"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00026"
                           xFract="-0.00003081"
                           y3="6.33352"
                           yFract="0.75041706"
                           z3="4.23164"
                           zFract="0.19044284"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.04923"
                           xFract="-0.00583294"
                           y3="6.36314"
                           yFract="0.75392654"
                           z3="8.5703"
                           zFract="0.38570207"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03779"
                           xFract="0.00447749"
                           y3="4.25726"
                           yFract="0.50441469"
                           z3="6.2937"
                           zFract="0.28324482"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19973"
                           xFract="0.49759834"
                           y3="6.32555"
                           yFract="0.74947275"
                           z3="4.25573"
                           zFract="0.191527"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20705"
                           xFract="0.49846564"
                           y3="-0.03635"
                           yFract="-0.00430687"
                           z3="6.36527"
                           zFract="0.2864658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00162"
                           xFract="-0.00019194"
                           y3="2.08015"
                           yFract="0.24646327"
                           z3="8.54468"
                           zFract="0.38454905"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0018"
                           xFract="0.00021327"
                           y3="2.12622"
                           yFract="0.2519218"
                           z3="4.22604"
                           zFract="0.19019082"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10045"
                           xFract="0.24886848"
                           y3="-0.03195"
                           yFract="-0.00378555"
                           z3="8.49098"
                           zFract="0.38213231"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1061"
                           xFract="0.24953791"
                           y3="6.33826"
                           yFract="0.75097867"
                           z3="6.3827"
                           zFract="0.28725023"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34882"
                           xFract="0.75222986"
                           y3="2.10294"
                           yFract="0.24916351"
                           z3="6.36289"
                           zFract="0.28635869"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01627"
                           xFract="0.00192773"
                           y3="-0.02867"
                           yFract="-0.00339692"
                           z3="6.36721"
                           zFract="0.28655311"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.19304"
                           xFract="0.25983886"
                           y3="4.23983"
                           yFract="0.50234953"
                           z3="8.45466"
                           zFract="0.38049775"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19752"
                           xFract="0.49733649"
                           y3="2.10563"
                           yFract="0.24948223"
                           z3="4.22906"
                           zFract="0.19032673"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.04274"
                           xFract="0.00506398"
                           y3="2.28747"
                           yFract="0.27102725"
                           z3="6.43424"
                           zFract="0.28956976"/>
                     <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="2.06528"
                           xFract="0.24470142"
                           y3="0.04493"
                           yFract="0.00532346"
                           z3="6.33091"
                           zFract="0.28491944"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.02113"
                           xFract="-0.00250355"
                           y3="0.02742"
                           yFract="0.00324882"
                           z3="4.21351"
                           zFract="0.18962691"/>
                     <atom elementType="O"
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                           x3="0.03515"
                           xFract="0.00416469"
                           y3="0.05828"
                           yFract="0.00690521"
                           z3="8.53361"
                           zFract="0.38405086"/>
                     <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="0.24897867"
                           y3="2.11181"
                           yFract="0.25021445"
                           z3="4.2384"
                           zFract="0.19074707"/>
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                           xFract="0.25207701"
                           y3="2.20325"
                           yFract="0.26104858"
                           z3="8.54417"
                           zFract="0.3845261"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49656635"
                           y3="2.20918"
                           yFract="0.26175118"
                           z3="6.36461"
                           zFract="0.28643609"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75579976"
                           y3="-0.03839"
                           yFract="-0.00454858"
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                           zFract="0.28505176"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49871564"
                           y3="-0.01673"
                           yFract="-0.00198223"
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                           zFract="0.18894374"/>
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                           xFract="0.49523104"
                           y3="-0.02822"
                           yFract="-0.0033436"
                           z3="8.5216"
                           zFract="0.38351035"/>
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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="6.32118"
                           xFract="0.74895498"
                           y3="2.1063"
                           yFract="0.24956161"
                           z3="4.2699"
                           zFract="0.19216472"/>
                     <atom elementType="O"
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                           x3="6.29743"
                           xFract="0.746141"
                           y3="2.10054"
                           yFract="0.24887915"
                           z3="8.48335"
                           zFract="0.38178893"/>
                     <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="-0.02133"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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="-0.00932"
                           xFract="-0.00110427"
                           y3="4.21242"
                           yFract="0.4991019"
                           z3="10.22956"
                           zFract="0.46037624"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11197"
                           xFract="0.25023341"
                           y3="2.12853"
                           yFract="0.2521955"
                           z3="6.36219"
                           zFract="0.28632718"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10621"
                           xFract="0.24955095"
                           y3="4.23983"
                           yFract="0.50234953"
                           z3="4.20863"
                           zFract="0.18940729"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31532"
                           xFract="0.74826066"
                           y3="-0.02132"
                           yFract="-0.00252607"
                           z3="8.40915"
                           zFract="0.37844959"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23959"
                           xFract="0.50232109"
                           y3="4.23257"
                           yFract="0.50148934"
                           z3="6.36343"
                           zFract="0.28638299"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10352"
                           xFract="0.24923223"
                           y3="-0.00767"
                           yFract="-0.00090877"
                           z3="4.20924"
                           zFract="0.18943474"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24109"
                           xFract="0.50249882"
                           y3="6.31834"
                           yFract="0.74861848"
                           z3="8.49968"
                           zFract="0.38252385"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31222"
                           xFract="0.74789336"
                           y3="4.24514"
                           yFract="0.50297867"
                           z3="8.44576"
                           zFract="0.38009721"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33111"
                           xFract="0.75013152"
                           y3="6.32413"
                           yFract="0.7493045"
                           z3="6.34967"
                           zFract="0.28576373"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32964"
                           xFract="0.74995735"
                           y3="4.22956"
                           yFract="0.5011327"
                           z3="4.19694"
                           zFract="0.18888119"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30488"
                           xFract="0.7470237"
                           y3="-0.00842"
                           yFract="-0.00099763"
                           z3="4.19834"
                           zFract="0.18894419"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21862"
                           xFract="0.49983649"
                           y3="2.07726"
                           yFract="0.24612085"
                           z3="8.41122"
                           zFract="0.37854275"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00026"
                           xFract="-0.00003081"
                           y3="6.33321"
                           yFract="0.75038033"
                           z3="4.23212"
                           zFract="0.19046445"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.04732"
                           xFract="-0.00560664"
                           y3="6.35849"
                           yFract="0.75337559"
                           z3="8.57172"
                           zFract="0.38576598"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03682"
                           xFract="0.00436256"
                           y3="4.25694"
                           yFract="0.50437678"
                           z3="6.29842"
                           zFract="0.28345725"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20083"
                           xFract="0.49772867"
                           y3="6.32559"
                           yFract="0.74947749"
                           z3="4.25491"
                           zFract="0.1914901"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20728"
                           xFract="0.49849289"
                           y3="-0.0338"
                           yFract="-0.00400474"
                           z3="6.36249"
                           zFract="0.28634068"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00229"
                           xFract="-0.00027133"
                           y3="2.0770"
                           yFract="0.24609005"
                           z3="8.54787"
                           zFract="0.38469262"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00146"
                           xFract="0.00017299"
                           y3="2.12664"
                           yFract="0.25197156"
                           z3="4.22624"
                           zFract="0.19019982"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09877"
                           xFract="0.24866943"
                           y3="-0.03183"
                           yFract="-0.00377133"
                           z3="8.48994"
                           zFract="0.38208551"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10744"
                           xFract="0.24969668"
                           y3="6.33763"
                           yFract="0.75090403"
                           z3="6.38239"
                           zFract="0.28723627"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35041"
                           xFract="0.75241825"
                           y3="2.10437"
                           yFract="0.24933294"
                           z3="6.36493"
                           zFract="0.2864505"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01602"
                           xFract="0.0018981"
                           y3="-0.02602"
                           yFract="-0.00308294"
                           z3="6.36819"
                           zFract="0.28659721"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.19529"
                           xFract="0.26010545"
                           y3="4.24018"
                           yFract="0.502391"
                           z3="8.45995"
                           zFract="0.38073582"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20001"
                           xFract="0.49763152"
                           y3="2.10543"
                           yFract="0.24945853"
                           z3="4.2287"
                           zFract="0.19031053"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.04044"
                           xFract="0.00479147"
                           y3="2.28738"
                           yFract="0.27101659"
                           z3="6.43458"
                           zFract="0.28958506"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.06581"
                           xFract="0.24476422"
                           y3="0.04444"
                           yFract="0.0052654"
                           z3="6.33055"
                           zFract="0.28490324"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00246209"
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                           yFract="0.0031173"
                           z3="4.21257"
                           zFract="0.18958461"/>
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                           xFract="0.00413389"
                           y3="0.06108"
                           yFract="0.00723697"
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                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <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="-0.0015391"
                           y3="4.20968"
                           yFract="0.49877725"
                           z3="10.2285"
                           zFract="0.46032853"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11243"
                           xFract="0.25028791"
                           y3="2.12915"
                           yFract="0.25226896"
                           z3="6.36255"
                           zFract="0.28634338"/>
                     <atom elementType="Ni"
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                           x3="2.10621"
                           xFract="0.24955095"
                           y3="4.23938"
                           yFract="0.50229621"
                           z3="4.20902"
                           zFract="0.18942484"/>
                     <atom elementType="Ni"
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                           x3="6.31548"
                           xFract="0.74827962"
                           y3="-0.02114"
                           yFract="-0.00250474"
                           z3="8.4108"
                           zFract="0.37852385"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23987"
                           xFract="0.50235427"
                           y3="4.23066"
                           yFract="0.50126303"
                           z3="6.36393"
                           zFract="0.28640549"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10332"
                           xFract="0.24920853"
                           y3="-0.00737"
                           yFract="-0.00087322"
                           z3="4.20927"
                           zFract="0.18943609"/>
                     <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="a11"
                           x3="4.24159"
                           xFract="0.50255806"
                           y3="6.32007"
                           yFract="0.74882346"
                           z3="8.50003"
                           zFract="0.3825396"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3113"
                           xFract="0.74778436"
                           y3="4.24481"
                           yFract="0.50293957"
                           z3="8.44757"
                           zFract="0.38017867"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33137"
                           xFract="0.75016232"
                           y3="6.32441"
                           yFract="0.74933768"
                           z3="6.35136"
                           zFract="0.28583978"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33012"
                           xFract="0.75001422"
                           y3="4.22964"
                           yFract="0.50114218"
                           z3="4.19777"
                           zFract="0.18891854"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3056"
                           xFract="0.747109"
                           y3="-0.00836"
                           yFract="-0.00099052"
                           z3="4.1988"
                           zFract="0.1889649"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21866"
                           xFract="0.49984123"
                           y3="2.07708"
                           yFract="0.24609953"
                           z3="8.41143"
                           zFract="0.37855221"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00015"
                           xFract="-0.00001777"
                           y3="6.33351"
                           yFract="0.75041588"
                           z3="4.23271"
                           zFract="0.190491"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="-0.04682"
                           xFract="-0.00554739"
                           y3="6.35639"
                           yFract="0.75312678"
                           z3="8.57168"
                           zFract="0.38576418"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03641"
                           xFract="0.00431398"
                           y3="4.25838"
                           yFract="0.50454739"
                           z3="6.30046"
                           zFract="0.28354905"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2015"
                           xFract="0.49780806"
                           y3="6.32538"
                           yFract="0.74945261"
                           z3="4.25458"
                           zFract="0.19147525"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20754"
                           xFract="0.4985237"
                           y3="-0.03233"
                           yFract="-0.00383057"
                           z3="6.36189"
                           zFract="0.28631368"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="-0.0030"
                           xFract="-0.00035545"
                           y3="2.07722"
                           yFract="0.24611611"
                           z3="8.54955"
                           zFract="0.38476823"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00025829"
                           y3="2.12639"
                           yFract="0.25194194"
                           z3="4.22606"
                           zFract="0.19019172"/>
                     <atom elementType="Zn"
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                           xFract="0.24877844"
                           y3="-0.03173"
                           yFract="-0.00375948"
                           z3="8.48964"
                           zFract="0.38207201"/>
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                           xFract="0.24969431"
                           y3="6.33742"
                           yFract="0.75087915"
                           z3="6.38191"
                           zFract="0.28721467"/>
                     <atom elementType="Zn"
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                           x3="6.35029"
                           xFract="0.75240403"
                           y3="2.10534"
                           yFract="0.24944787"
                           z3="6.36678"
                           zFract="0.28653375"/>
                     <atom elementType="Zn"
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                           xFract="0.00185545"
                           y3="-0.02528"
                           yFract="-0.00299526"
                           z3="6.36773"
                           zFract="0.28657651"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.19676"
                           xFract="0.26027962"
                           y3="4.24022"
                           yFract="0.50239573"
                           z3="8.46201"
                           zFract="0.38082853"/>
                     <atom elementType="Zn"
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                           x3="4.20062"
                           xFract="0.49770379"
                           y3="2.10577"
                           yFract="0.24949882"
                           z3="4.22885"
                           zFract="0.19031728"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.04018"
                           xFract="0.00476066"
                           y3="2.28658"
                           yFract="0.2709218"
                           z3="6.43523"
                           zFract="0.28961431"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.24475948"
                           y3="0.04454"
                           yFract="0.00527725"
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
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                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
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                     <bond atomRefs2="a31 a59" order="S"/>
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                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
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                     <bond atomRefs2="a32 a68" order="S"/>
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                     <bond atomRefs2="a32 a48" order="S"/>
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                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
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                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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="-0.03499"
                           xFract="-0.00414573"
                           y3="4.19326"
                           yFract="0.49683175"
                           z3="10.22214"
                           zFract="0.4600423"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11519"
                           xFract="0.25061493"
                           y3="2.13291"
                           yFract="0.25271445"
                           z3="6.3647"
                           zFract="0.28644014"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10618"
                           xFract="0.24954739"
                           y3="4.23666"
                           yFract="0.50197393"
                           z3="4.21134"
                           zFract="0.18952925"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31644"
                           xFract="0.74839336"
                           y3="-0.02006"
                           yFract="-0.00237678"
                           z3="8.42066"
                           zFract="0.3789676"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24151"
                           xFract="0.50254858"
                           y3="4.21921"
                           yFract="0.4999064"
                           z3="6.36691"
                           zFract="0.2865396"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10213"
                           xFract="0.24906754"
                           y3="-0.00558"
                           yFract="-0.00066114"
                           z3="4.20949"
                           zFract="0.18944599"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24465"
                           xFract="0.50292062"
                           y3="6.33043"
                           yFract="0.75005095"
                           z3="8.50214"
                           zFract="0.38263456"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30584"
                           xFract="0.74713744"
                           y3="4.24288"
                           yFract="0.5027109"
                           z3="8.45844"
                           zFract="0.38066787"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33288"
                           xFract="0.75034123"
                           y3="6.32609"
                           yFract="0.74953673"
                           z3="6.36152"
                           zFract="0.28629703"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33302"
                           xFract="0.75035782"
                           y3="4.23013"
                           yFract="0.50120024"
                           z3="4.20277"
                           zFract="0.18914356"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3099"
                           xFract="0.74761848"
                           y3="-0.00797"
                           yFract="-0.00094431"
                           z3="4.20153"
                           zFract="0.18908776"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21886"
                           xFract="0.49986493"
                           y3="2.0760"
                           yFract="0.24597156"
                           z3="8.41267"
                           zFract="0.37860801"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00048"
                           xFract="0.00005687"
                           y3="6.33531"
                           yFract="0.75062915"
                           z3="4.23621"
                           zFract="0.19064851"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.04385"
                           xFract="-0.0051955"
                           y3="6.34384"
                           yFract="0.75163981"
                           z3="8.57149"
                           zFract="0.38575563"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03397"
                           xFract="0.00402488"
                           y3="4.26702"
                           yFract="0.50557109"
                           z3="6.31271"
                           zFract="0.28410036"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20552"
                           xFract="0.49828436"
                           y3="6.32415"
                           yFract="0.74930687"
                           z3="4.25261"
                           zFract="0.19138659"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20909"
                           xFract="0.49870735"
                           y3="-0.02356"
                           yFract="-0.00279147"
                           z3="6.35826"
                           zFract="0.28615032"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00722"
                           xFract="-0.00085545"
                           y3="2.07853"
                           yFract="0.24627133"
                           z3="8.55961"
                           zFract="0.38522097"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00649"
                           xFract="0.00076896"
                           y3="2.12487"
                           yFract="0.25176185"
                           z3="4.22497"
                           zFract="0.19014266"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10525"
                           xFract="0.2494372"
                           y3="-0.03115"
                           yFract="-0.00369076"
                           z3="8.48785"
                           zFract="0.38199145"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10732"
                           xFract="0.24968246"
                           y3="6.33617"
                           yFract="0.75073104"
                           z3="6.3790"
                           zFract="0.28708371"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34956"
                           xFract="0.75231754"
                           y3="2.1112"
                           yFract="0.25014218"
                           z3="6.37785"
                           zFract="0.28703195"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01352"
                           xFract="0.0016019"
                           y3="-0.02083"
                           yFract="-0.00246801"
                           z3="6.36497"
                           zFract="0.2864523"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.20557"
                           xFract="0.26132346"
                           y3="4.24049"
                           yFract="0.50242773"
                           z3="8.47441"
                           zFract="0.38138659"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20427"
                           xFract="0.49813626"
                           y3="2.10783"
                           yFract="0.24974289"
                           z3="4.22978"
                           zFract="0.19035914"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03863"
                           xFract="0.00457701"
                           y3="2.28176"
                           yFract="0.27035071"
                           z3="6.43917"
                           zFract="0.28979163"/>
                     <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="2.06553"
                           xFract="0.24473104"
                           y3="0.0451"
                           yFract="0.0053436"
                           z3="6.33059"
                           zFract="0.28490504"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.00214218"
                           y3="0.02438"
                           yFract="0.00288863"
                           z3="4.21402"
                           zFract="0.18964986"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.0036019"
                           y3="0.05964"
                           yFract="0.00706635"
                           z3="8.54836"
                           zFract="0.38471467"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24934597"
                           y3="2.11118"
                           yFract="0.25013981"
                           z3="4.24417"
                           zFract="0.19100675"/>
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                           xFract="0.25225237"
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                           yFract="0.26112915"
                           z3="8.55052"
                           zFract="0.38481188"/>
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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="0.49656872"
                           y3="2.21489"
                           yFract="0.26242773"
                           z3="6.36537"
                           zFract="0.2864703"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75556754"
                           y3="-0.03088"
                           yFract="-0.00365877"
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                           zFract="0.28554455"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49905687"
                           y3="-0.02044"
                           yFract="-0.0024218"
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                           zFract="0.18893294"/>
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                           xFract="0.4957891"
                           y3="-0.02572"
                           yFract="-0.00304739"
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                           zFract="0.38315347"/>
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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="6.32555"
                           xFract="0.74947275"
                           y3="2.10673"
                           yFract="0.24961256"
                           z3="4.27305"
                           zFract="0.19230648"/>
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                           x3="6.29119"
                           xFract="0.74540166"
                           y3="2.0966"
                           yFract="0.24841232"
                           z3="8.49916"
                           zFract="0.38250045"/>
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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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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.42">
                  <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="-0.05425"
                           xFract="-0.00642773"
                           y3="4.17874"
                           yFract="0.49511137"
                           z3="10.21561"
                           zFract="0.45974842"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11157"
                           xFract="0.25018602"
                           y3="2.13419"
                           yFract="0.25286611"
                           z3="6.36733"
                           zFract="0.28655851"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10641"
                           xFract="0.24957464"
                           y3="4.23713"
                           yFract="0.50202962"
                           z3="4.21539"
                           zFract="0.18971152"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31916"
                           xFract="0.74871564"
                           y3="-0.02082"
                           yFract="-0.00246682"
                           z3="8.42743"
                           zFract="0.37927228"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23792"
                           xFract="0.50212322"
                           y3="4.22801"
                           yFract="0.50094905"
                           z3="6.37473"
                           zFract="0.28689154"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10216"
                           xFract="0.24907109"
                           y3="-0.00618"
                           yFract="-0.00073223"
                           z3="4.2096"
                           zFract="0.18945095"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24603"
                           xFract="0.50308412"
                           y3="6.33737"
                           yFract="0.75087322"
                           z3="8.50253"
                           zFract="0.38265212"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29634"
                           xFract="0.74601185"
                           y3="4.24346"
                           yFract="0.50277962"
                           z3="8.46339"
                           zFract="0.38089064"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33165"
                           xFract="0.7501955"
                           y3="6.3285"
                           yFract="0.74982227"
                           z3="6.36827"
                           zFract="0.28660081"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33574"
                           xFract="0.75068009"
                           y3="4.23222"
                           yFract="0.50144787"
                           z3="4.20733"
                           zFract="0.18934878"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31312"
                           xFract="0.7480"
                           y3="-0.00884"
                           yFract="-0.00104739"
                           z3="4.20319"
                           zFract="0.18916247"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2170"
                           xFract="0.49964455"
                           y3="2.07405"
                           yFract="0.24574052"
                           z3="8.41594"
                           zFract="0.37875518"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00117"
                           xFract="0.00013863"
                           y3="6.33521"
                           yFract="0.7506173"
                           z3="4.23852"
                           zFract="0.19075248"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.04114"
                           xFract="-0.00487441"
                           y3="6.33999"
                           yFract="0.75118365"
                           z3="8.56953"
                           zFract="0.38566742"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03367"
                           xFract="0.00398934"
                           y3="4.26259"
                           yFract="0.50504621"
                           z3="6.31816"
                           zFract="0.28434563"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2082"
                           xFract="0.4986019"
                           y3="6.32283"
                           yFract="0.74915047"
                           z3="4.25404"
                           zFract="0.19145095"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21012"
                           xFract="0.49882938"
                           y3="-0.02021"
                           yFract="-0.00239455"
                           z3="6.3565"
                           zFract="0.28607111"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00793"
                           xFract="-0.00093957"
                           y3="2.07765"
                           yFract="0.24616706"
                           z3="8.56454"
                           zFract="0.38544284"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00942"
                           xFract="0.00111611"
                           y3="2.12651"
                           yFract="0.25195616"
                           z3="4.22667"
                           zFract="0.19021917"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10583"
                           xFract="0.24950592"
                           y3="-0.0303"
                           yFract="-0.00359005"
                           z3="8.48746"
                           zFract="0.3819739"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10988"
                           xFract="0.24998578"
                           y3="6.33522"
                           yFract="0.75061848"
                           z3="6.37781"
                           zFract="0.28703015"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35118"
                           xFract="0.75250948"
                           y3="2.1142"
                           yFract="0.25049763"
                           z3="6.38475"
                           zFract="0.28734248"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01312"
                           xFract="0.0015545"
                           y3="-0.01657"
                           yFract="-0.00196327"
                           z3="6.36767"
                           zFract="0.28657381"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.21237"
                           xFract="0.26212915"
                           y3="4.2428"
                           yFract="0.50270142"
                           z3="8.48128"
                           zFract="0.38169577"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20607"
                           xFract="0.49834953"
                           y3="2.10877"
                           yFract="0.24985427"
                           z3="4.22853"
                           zFract="0.19030288"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03983"
                           xFract="0.00471919"
                           y3="2.28271"
                           yFract="0.27046327"
                           z3="6.44366"
                           zFract="0.2899937"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.0640"
                           xFract="0.24454976"
                           y3="0.04634"
                           yFract="0.00549052"
                           z3="6.33144"
                           zFract="0.28494329"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.01698"
                           xFract="-0.00201185"
                           y3="0.02464"
                           yFract="0.00291943"
                           z3="4.21601"
                           zFract="0.18973942"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02937"
                           xFract="0.00347986"
                           y3="0.05605"
                           yFract="0.006641"
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                           zFract="0.38501935"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2496173"
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                           zFract="0.19115932"/>
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                           zFract="0.28658641"/>
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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.43">
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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="-0.00682938"
                           y3="4.17603"
                           yFract="0.49479028"
                           z3="10.21705"
                           zFract="0.45981323"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="2.11091"
                           xFract="0.25010782"
                           y3="2.13427"
                           yFract="0.25287559"
                           z3="6.36795"
                           zFract="0.28658641"/>
                     <atom elementType="Ni"
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                           x3="2.10652"
                           xFract="0.24958768"
                           y3="4.23734"
                           yFract="0.5020545"
                           z3="4.2162"
                           zFract="0.18974797"/>
                     <atom elementType="Ni"
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                           x3="6.31981"
                           xFract="0.74879265"
                           y3="-0.02095"
                           yFract="-0.00248223"
                           z3="8.42867"
                           zFract="0.37932808"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23728"
                           xFract="0.50204739"
                           y3="4.22973"
                           yFract="0.50115284"
                           z3="6.37626"
                           zFract="0.2869604"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10227"
                           xFract="0.24908412"
                           y3="-0.00636"
                           yFract="-0.00075355"
                           z3="4.20967"
                           zFract="0.1894541"/>
                     <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="a11"
                           x3="4.2462"
                           xFract="0.50310427"
                           y3="6.33847"
                           yFract="0.75100355"
                           z3="8.50268"
                           zFract="0.38265887"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29466"
                           xFract="0.7458128"
                           y3="4.24364"
                           yFract="0.50280095"
                           z3="8.4642"
                           zFract="0.38092709"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33147"
                           xFract="0.75017417"
                           y3="6.32898"
                           yFract="0.74987915"
                           z3="6.36943"
                           zFract="0.28665302"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3362"
                           xFract="0.7507346"
                           y3="4.23262"
                           yFract="0.50149526"
                           z3="4.20819"
                           zFract="0.18938749"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31368"
                           xFract="0.74806635"
                           y3="-0.00897"
                           yFract="-0.0010628"
                           z3="4.20352"
                           zFract="0.18917732"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21655"
                           xFract="0.49959123"
                           y3="2.07364"
                           yFract="0.24569194"
                           z3="8.41663"
                           zFract="0.37878623"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0013"
                           xFract="0.00015403"
                           y3="6.33508"
                           yFract="0.7506019"
                           z3="4.23899"
                           zFract="0.19077363"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="-0.04059"
                           xFract="-0.00480924"
                           y3="6.33954"
                           yFract="0.75113033"
                           z3="8.56909"
                           zFract="0.38564761"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03366"
                           xFract="0.00398815"
                           y3="4.26176"
                           yFract="0.50494787"
                           z3="6.31895"
                           zFract="0.28438119"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20866"
                           xFract="0.4986564"
                           y3="6.3226"
                           yFract="0.74912322"
                           z3="4.25438"
                           zFract="0.19146625"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21029"
                           xFract="0.49884953"
                           y3="-0.0197"
                           yFract="-0.00233412"
                           z3="6.35618"
                           zFract="0.28605671"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="-0.00795"
                           xFract="-0.00094194"
                           y3="2.07727"
                           yFract="0.24612204"
                           z3="8.56542"
                           zFract="0.38548245"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00983"
                           xFract="0.00116469"
                           y3="2.12692"
                           yFract="0.25200474"
                           z3="4.22708"
                           zFract="0.19023762"/>
                     <atom elementType="Zn"
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                           xFract="0.24947749"
                           y3="-0.03014"
                           yFract="-0.00357109"
                           z3="8.48748"
                           zFract="0.3819748"/>
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                           id="a36"
                           x3="2.11034"
                           xFract="0.25004028"
                           y3="6.33514"
                           yFract="0.750609"
                           z3="6.37769"
                           zFract="0.28702475"/>
                     <atom elementType="Zn"
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                           x3="6.3514"
                           xFract="0.75253555"
                           y3="2.11464"
                           yFract="0.25054976"
                           z3="6.38592"
                           zFract="0.28739514"/>
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                           xFract="0.00155213"
                           y3="-0.01582"
                           yFract="-0.00187441"
                           z3="6.36851"
                           zFract="0.28661161"/>
                     <atom elementType="Zn"
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                           x3="2.21352"
                           xFract="0.2622654"
                           y3="4.24325"
                           yFract="0.50275474"
                           z3="8.48251"
                           zFract="0.38175113"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20643"
                           xFract="0.49839218"
                           y3="2.10897"
                           yFract="0.24987796"
                           z3="4.22837"
                           zFract="0.19029568"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.04006"
                           xFract="0.00474645"
                           y3="2.28292"
                           yFract="0.27048815"
                           z3="6.44467"
                           zFract="0.29003915"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
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                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a33 a44" order="S"/>
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                     <bond atomRefs2="a33 a56" order="S"/>
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                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
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                     <bond atomRefs2="a35 a58" order="S"/>
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                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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="-0.06381"
                           xFract="-0.00756043"
                           y3="4.17103"
                           yFract="0.49419787"
                           z3="10.21963"
                           zFract="0.45992934"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11001"
                           xFract="0.25000118"
                           y3="2.13423"
                           yFract="0.25287085"
                           z3="6.36918"
                           zFract="0.28664176"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10683"
                           xFract="0.24962441"
                           y3="4.23777"
                           yFract="0.50210545"
                           z3="4.21764"
                           zFract="0.18981278"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32108"
                           xFract="0.74894313"
                           y3="-0.02106"
                           yFract="-0.00249526"
                           z3="8.43079"
                           zFract="0.37942349"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23637"
                           xFract="0.50193957"
                           y3="4.2322"
                           yFract="0.5014455"
                           z3="6.37888"
                           zFract="0.28707831"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1026"
                           xFract="0.24912322"
                           y3="-0.0067"
                           yFract="-0.00079384"
                           z3="4.20989"
                           zFract="0.189464"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24636"
                           xFract="0.50312322"
                           y3="6.3401"
                           yFract="0.75119668"
                           z3="8.50314"
                           zFract="0.38267957"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29201"
                           xFract="0.74549882"
                           y3="4.2440"
                           yFract="0.5028436"
                           z3="8.46547"
                           zFract="0.38098425"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33135"
                           xFract="0.75015995"
                           y3="6.32983"
                           yFract="0.74997986"
                           z3="6.37131"
                           zFract="0.28673762"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33689"
                           xFract="0.75081635"
                           y3="4.23327"
                           yFract="0.50157227"
                           z3="4.20971"
                           zFract="0.1894559"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3146"
                           xFract="0.74817536"
                           y3="-0.00909"
                           yFract="-0.00107701"
                           z3="4.20414"
                           zFract="0.18920522"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21567"
                           xFract="0.49948697"
                           y3="2.07285"
                           yFract="0.24559834"
                           z3="8.41791"
                           zFract="0.37884383"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00152"
                           xFract="0.00018009"
                           y3="6.33473"
                           yFract="0.75056043"
                           z3="4.23992"
                           zFract="0.19081548"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0396"
                           xFract="-0.00469194"
                           y3="6.33902"
                           yFract="0.75106872"
                           z3="8.56823"
                           zFract="0.38560891"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03368"
                           xFract="0.00399052"
                           y3="4.2607"
                           yFract="0.50482227"
                           z3="6.32008"
                           zFract="0.28443204"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20944"
                           xFract="0.49874882"
                           y3="6.32226"
                           yFract="0.74908294"
                           z3="4.25502"
                           zFract="0.19149505"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21054"
                           xFract="0.49887915"
                           y3="-0.0189"
                           yFract="-0.00223934"
                           z3="6.35563"
                           zFract="0.28603195"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.0079"
                           xFract="-0.00093602"
                           y3="2.07633"
                           yFract="0.24601066"
                           z3="8.56699"
                           zFract="0.38555311"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01034"
                           xFract="0.00122512"
                           y3="2.12767"
                           yFract="0.2520936"
                           z3="4.22789"
                           zFract="0.19027408"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10475"
                           xFract="0.24937796"
                           y3="-0.02987"
                           yFract="-0.0035391"
                           z3="8.48768"
                           zFract="0.3819838"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1110"
                           xFract="0.25011848"
                           y3="6.33515"
                           yFract="0.75061019"
                           z3="6.37766"
                           zFract="0.2870234"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35157"
                           xFract="0.75255569"
                           y3="2.11526"
                           yFract="0.25062322"
                           z3="6.38787"
                           zFract="0.2874829"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01314"
                           xFract="0.00155687"
                           y3="-0.01463"
                           yFract="-0.00173341"
                           z3="6.3704"
                           zFract="0.28669667"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.2153"
                           xFract="0.2624763"
                           y3="4.24399"
                           yFract="0.50284242"
                           z3="8.48464"
                           zFract="0.38184698"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20711"
                           xFract="0.49847275"
                           y3="2.1094"
                           yFract="0.24992891"
                           z3="4.22829"
                           zFract="0.19029208"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.0404"
                           xFract="0.00478673"
                           y3="2.28318"
                           yFract="0.27051896"
                           z3="6.44671"
                           zFract="0.29013096"/>
                     <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="2.0630"
                           xFract="0.24443128"
                           y3="0.04687"
                           yFract="0.00555332"
                           z3="6.33219"
                           zFract="0.28497705"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01648"
                           xFract="-0.00195261"
                           y3="0.02531"
                           yFract="0.00299882"
                           z3="4.21704"
                           zFract="0.18978578"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02966"
                           xFract="0.00351422"
                           y3="0.05499"
                           yFract="0.0065154"
                           z3="8.55834"
                           zFract="0.38516382"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24974171"
                           y3="2.11244"
                           yFract="0.2502891"
                           z3="4.2489"
                           zFract="0.19121962"/>
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                           xFract="0.25252962"
                           y3="2.20534"
                           yFract="0.26129621"
                           z3="8.55785"
                           zFract="0.38514176"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.19067"
                           xFract="0.49652488"
                           y3="2.21495"
                           yFract="0.26243483"
                           z3="6.36999"
                           zFract="0.28667822"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.37972"
                           xFract="0.755891"
                           y3="-0.02892"
                           yFract="-0.00342654"
                           z3="6.35507"
                           zFract="0.28600675"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.4994455"
                           y3="-0.01953"
                           yFract="-0.00231398"
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                           zFract="0.18897885"/>
                     <atom elementType="O"
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                           x3="4.18519"
                           xFract="0.49587559"
                           y3="-0.02602"
                           yFract="-0.00308294"
                           z3="8.50533"
                           zFract="0.38277813"/>
                     <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="6.32751"
                           xFract="0.74970498"
                           y3="2.10921"
                           yFract="0.2499064"
                           z3="4.27884"
                           zFract="0.19256706"/>
                     <atom elementType="O"
                           id="a61"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.07084"
                           xFract="-0.00839336"
                           y3="4.16486"
                           yFract="0.49346682"
                           z3="10.22224"
                           zFract="0.4600468"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1113"
                           xFract="0.25015403"
                           y3="2.13271"
                           yFract="0.25269076"
                           z3="6.37155"
                           zFract="0.28674842"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10804"
                           xFract="0.24976777"
                           y3="4.23876"
                           yFract="0.50222275"
                           z3="4.21909"
                           zFract="0.18987804"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32323"
                           xFract="0.74919787"
                           y3="-0.02015"
                           yFract="-0.00238744"
                           z3="8.43228"
                           zFract="0.37949055"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23742"
                           xFract="0.50206398"
                           y3="4.22987"
                           yFract="0.50116943"
                           z3="6.3806"
                           zFract="0.28715572"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10392"
                           xFract="0.24927962"
                           y3="-0.00725"
                           yFract="-0.000859"
                           z3="4.21085"
                           zFract="0.1895072"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24543"
                           xFract="0.50301303"
                           y3="6.3390"
                           yFract="0.75106635"
                           z3="8.5051"
                           zFract="0.38276778"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29235"
                           xFract="0.7455391"
                           y3="4.24457"
                           yFract="0.50291114"
                           z3="8.46542"
                           zFract="0.380982"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33282"
                           xFract="0.75033412"
                           y3="6.33053"
                           yFract="0.7500628"
                           z3="6.3717"
                           zFract="0.28675518"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3365"
                           xFract="0.75077014"
                           y3="4.23346"
                           yFract="0.50159479"
                           z3="4.21098"
                           zFract="0.18951305"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31483"
                           xFract="0.74820261"
                           y3="-0.00824"
                           yFract="-0.0009763"
                           z3="4.2051"
                           zFract="0.18924842"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21425"
                           xFract="0.49931872"
                           y3="2.07174"
                           yFract="0.24546682"
                           z3="8.41947"
                           zFract="0.37891404"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00163"
                           xFract="0.00019313"
                           y3="6.33347"
                           yFract="0.75041114"
                           z3="4.24149"
                           zFract="0.19088614"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.03848"
                           xFract="-0.00455924"
                           y3="6.34081"
                           yFract="0.75128081"
                           z3="8.5669"
                           zFract="0.38554905"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03391"
                           xFract="0.00401777"
                           y3="4.26314"
                           yFract="0.50511137"
                           z3="6.31893"
                           zFract="0.28438029"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20987"
                           xFract="0.49879976"
                           y3="6.32241"
                           yFract="0.74910071"
                           z3="4.25584"
                           zFract="0.19153195"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21046"
                           xFract="0.49886967"
                           y3="-0.01893"
                           yFract="-0.00224289"
                           z3="6.35522"
                           zFract="0.2860135"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00715"
                           xFract="-0.00084716"
                           y3="2.07315"
                           yFract="0.24563389"
                           z3="8.56839"
                           zFract="0.38561611"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00902"
                           xFract="0.00106872"
                           y3="2.12865"
                           yFract="0.25220972"
                           z3="4.22923"
                           zFract="0.19033438"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10065"
                           xFract="0.24889218"
                           y3="-0.02975"
                           yFract="-0.00352488"
                           z3="8.48914"
                           zFract="0.3820495"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11039"
                           xFract="0.25004621"
                           y3="6.33647"
                           yFract="0.75076659"
                           z3="6.37901"
                           zFract="0.28708416"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34988"
                           xFract="0.75235545"
                           y3="2.11456"
                           yFract="0.25054028"
                           z3="6.38854"
                           zFract="0.28751305"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01365"
                           xFract="0.0016173"
                           y3="-0.01455"
                           yFract="-0.00172393"
                           z3="6.37525"
                           zFract="0.28691494"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.21487"
                           xFract="0.26242536"
                           y3="4.24417"
                           yFract="0.50286374"
                           z3="8.48615"
                           zFract="0.38191494"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20815"
                           xFract="0.49859597"
                           y3="2.11036"
                           yFract="0.25004265"
                           z3="4.22996"
                           zFract="0.19036724"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.04009"
                           xFract="0.00475"
                           y3="2.28247"
                           yFract="0.27043483"
                           z3="6.45049"
                           zFract="0.29030108"/>
                     <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="2.06192"
                           xFract="0.24430332"
                           y3="0.04663"
                           yFract="0.00552488"
                           z3="6.33342"
                           zFract="0.2850324"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01627"
                           xFract="-0.00192773"
                           y3="0.02723"
                           yFract="0.0032263"
                           z3="4.21744"
                           zFract="0.18980378"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03205"
                           xFract="0.00379739"
                           y3="0.05741"
                           yFract="0.00680213"
                           z3="8.55955"
                           zFract="0.38521827"/>
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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="0.24973815"
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                           yFract="0.25031043"
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                           zFract="0.19119487"/>
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                           xFract="0.25258412"
                           y3="2.20522"
                           yFract="0.26128199"
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                           zFract="0.38524257"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.26263507"
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                           zFract="0.28681593"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                  <atomArray>
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                           xFract="-0.00950474"
                           y3="4.15663"
                           yFract="0.49249171"
                           z3="10.22572"
                           zFract="0.46020342"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11301"
                           xFract="0.25035664"
                           y3="2.13067"
                           yFract="0.25244905"
                           z3="6.3747"
                           zFract="0.28689019"/>
                     <atom elementType="Ni"
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                           x3="2.10967"
                           xFract="0.2499609"
                           y3="4.24007"
                           yFract="0.50237796"
                           z3="4.22101"
                           zFract="0.18996445"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32609"
                           xFract="0.74953673"
                           y3="-0.01893"
                           yFract="-0.00224289"
                           z3="8.43428"
                           zFract="0.37958056"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23883"
                           xFract="0.50223104"
                           y3="4.22675"
                           yFract="0.50079976"
                           z3="6.38288"
                           zFract="0.28725833"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10569"
                           xFract="0.24948934"
                           y3="-0.00799"
                           yFract="-0.00094668"
                           z3="4.21213"
                           zFract="0.18956481"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2442"
                           xFract="0.5028673"
                           y3="6.33755"
                           yFract="0.75089455"
                           z3="8.50771"
                           zFract="0.38288524"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29281"
                           xFract="0.7455936"
                           y3="4.24533"
                           yFract="0.50300118"
                           z3="8.46536"
                           zFract="0.3809793"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33478"
                           xFract="0.75056635"
                           y3="6.33148"
                           yFract="0.75017536"
                           z3="6.37221"
                           zFract="0.28677813"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33598"
                           xFract="0.75070853"
                           y3="4.23371"
                           yFract="0.50162441"
                           z3="4.21268"
                           zFract="0.18958956"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31515"
                           xFract="0.74824052"
                           y3="-0.00712"
                           yFract="-0.0008436"
                           z3="4.20637"
                           zFract="0.18930558"/>
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                           id="a20"
                           x3="4.21236"
                           xFract="0.49909479"
                           y3="2.07026"
                           yFract="0.24529147"
                           z3="8.42154"
                           zFract="0.3790072"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00178"
                           xFract="0.0002109"
                           y3="6.33178"
                           yFract="0.7502109"
                           z3="4.2436"
                           zFract="0.1909811"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.03699"
                           xFract="-0.0043827"
                           y3="6.3432"
                           yFract="0.75156398"
                           z3="8.56513"
                           zFract="0.3854694"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03423"
                           xFract="0.00405569"
                           y3="4.26639"
                           yFract="0.50549645"
                           z3="6.3174"
                           zFract="0.28431143"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21044"
                           xFract="0.4988673"
                           y3="6.32261"
                           yFract="0.74912441"
                           z3="4.25692"
                           zFract="0.19158056"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21034"
                           xFract="0.49885545"
                           y3="-0.01897"
                           yFract="-0.00224763"
                           z3="6.35466"
                           zFract="0.2859883"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="-0.00616"
                           xFract="-0.00072986"
                           y3="2.0689"
                           yFract="0.24513033"
                           z3="8.57027"
                           zFract="0.38570072"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00086137"
                           y3="2.12996"
                           yFract="0.25236493"
                           z3="4.23101"
                           zFract="0.19041449"/>
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                           id="a35"
                           x3="2.09518"
                           xFract="0.24824408"
                           y3="-0.02959"
                           yFract="-0.00350592"
                           z3="8.49109"
                           zFract="0.38213726"/>
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                           id="a36"
                           x3="2.10957"
                           xFract="0.24994905"
                           y3="6.33824"
                           yFract="0.7509763"
                           z3="6.3808"
                           zFract="0.28716472"/>
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                           x3="6.34762"
                           xFract="0.75208768"
                           y3="2.11362"
                           yFract="0.25042891"
                           z3="6.38943"
                           zFract="0.28755311"/>
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                           x3="0.01434"
                           xFract="0.00169905"
                           y3="-0.01444"
                           yFract="-0.0017109"
                           z3="6.38171"
                           zFract="0.28720567"/>
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                           id="a39"
                           x3="2.21429"
                           xFract="0.26235664"
                           y3="4.24441"
                           yFract="0.50289218"
                           z3="8.48817"
                           zFract="0.38200585"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20955"
                           xFract="0.49876185"
                           y3="2.11165"
                           yFract="0.2501955"
                           z3="4.23219"
                           zFract="0.1904676"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a34 a47" order="S"/>
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                     <bond atomRefs2="a34 a67" order="S"/>
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                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
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                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
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                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
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                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.50">
                  <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="-0.07797"
                           xFract="-0.00923815"
                           y3="4.15855"
                           yFract="0.49271919"
                           z3="10.2235"
                           zFract="0.46010351"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11215"
                           xFract="0.25025474"
                           y3="2.13201"
                           yFract="0.25260782"
                           z3="6.37362"
                           zFract="0.28684158"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10926"
                           xFract="0.24991232"
                           y3="4.23927"
                           yFract="0.50228318"
                           z3="4.22032"
                           zFract="0.18993339"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32429"
                           xFract="0.74932346"
                           y3="-0.01952"
                           yFract="-0.0023128"
                           z3="8.43352"
                           zFract="0.37954635"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23816"
                           xFract="0.50215166"
                           y3="4.22917"
                           yFract="0.50108649"
                           z3="6.38204"
                           zFract="0.28722052"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10475"
                           xFract="0.24937796"
                           y3="-0.00747"
                           yFract="-0.00088507"
                           z3="4.21185"
                           zFract="0.18955221"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2446"
                           xFract="0.50291469"
                           y3="6.33789"
                           yFract="0.75093483"
                           z3="8.50727"
                           zFract="0.38286544"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29337"
                           xFract="0.74565995"
                           y3="4.24482"
                           yFract="0.50294076"
                           z3="8.4654"
                           zFract="0.3809811"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33378"
                           xFract="0.75044787"
                           y3="6.33121"
                           yFract="0.75014336"
                           z3="6.37223"
                           zFract="0.28677903"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3360"
                           xFract="0.7507109"
                           y3="4.23367"
                           yFract="0.50161967"
                           z3="4.21196"
                           zFract="0.18955716"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31529"
                           xFract="0.74825711"
                           y3="-0.00735"
                           yFract="-0.00087085"
                           z3="4.20595"
                           zFract="0.18928668"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21302"
                           xFract="0.49917299"
                           y3="2.0706"
                           yFract="0.24533175"
                           z3="8.42153"
                           zFract="0.37900675"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00181"
                           xFract="0.00021445"
                           y3="6.33287"
                           yFract="0.75034005"
                           z3="4.2428"
                           zFract="0.19094509"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.03776"
                           xFract="-0.00447393"
                           y3="6.34225"
                           yFract="0.75145142"
                           z3="8.56589"
                           zFract="0.3855036"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03437"
                           xFract="0.00407227"
                           y3="4.26433"
                           yFract="0.50525237"
                           z3="6.31788"
                           zFract="0.28433303"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21025"
                           xFract="0.49884479"
                           y3="6.32282"
                           yFract="0.74914929"
                           z3="4.25688"
                           zFract="0.19157876"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21029"
                           xFract="0.49884953"
                           y3="-0.01941"
                           yFract="-0.00229976"
                           z3="6.35538"
                           zFract="0.2860207"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00677"
                           xFract="-0.00080213"
                           y3="2.07164"
                           yFract="0.24545498"
                           z3="8.56996"
                           zFract="0.38568677"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0080"
                           xFract="0.00094787"
                           y3="2.12916"
                           yFract="0.25227014"
                           z3="4.23078"
                           zFract="0.19040414"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09782"
                           xFract="0.24855687"
                           y3="-0.02984"
                           yFract="-0.00353555"
                           z3="8.49107"
                           zFract="0.38213636"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11029"
                           xFract="0.25003436"
                           y3="6.33787"
                           yFract="0.75093246"
                           z3="6.38061"
                           zFract="0.28715617"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34846"
                           xFract="0.7521872"
                           y3="2.11371"
                           yFract="0.25043957"
                           z3="6.38952"
                           zFract="0.28755716"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01397"
                           xFract="0.00165521"
                           y3="-0.01434"
                           yFract="-0.00169905"
                           z3="6.37909"
                           zFract="0.28708776"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.2137"
                           xFract="0.26228673"
                           y3="4.2439"
                           yFract="0.50283175"
                           z3="8.48732"
                           zFract="0.3819676"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20872"
                           xFract="0.49866351"
                           y3="2.11136"
                           yFract="0.25016114"
                           z3="4.23154"
                           zFract="0.19043834"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03992"
                           xFract="0.00472986"
                           y3="2.28227"
                           yFract="0.27041114"
                           z3="6.45408"
                           zFract="0.29046265"/>
                     <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="2.06091"
                           xFract="0.24418365"
                           y3="0.04635"
                           yFract="0.00549171"
                           z3="6.33472"
                           zFract="0.28509091"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.00189218"
                           y3="0.02878"
                           yFract="0.00340995"
                           z3="4.21802"
                           zFract="0.18982988"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03399"
                           xFract="0.00402725"
                           y3="0.05938"
                           yFract="0.00703555"
                           z3="8.56123"
                           zFract="0.38529388"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24974763"
                           y3="2.1127"
                           yFract="0.25031991"
                           z3="4.24811"
                           zFract="0.19118407"/>
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                           xFract="0.25267536"
                           y3="2.20531"
                           yFract="0.26129265"
                           z3="8.56229"
                           zFract="0.38534158"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.18909"
                           xFract="0.49633768"
                           y3="2.21798"
                           yFract="0.26279384"
                           z3="6.37576"
                           zFract="0.28693789"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7561872"
                           y3="-0.02897"
                           yFract="-0.00343246"
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                           zFract="0.28613591"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49954739"
                           y3="-0.01806"
                           yFract="-0.00213981"
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                           zFract="0.18919307"/>
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                           x3="4.18129"
                           xFract="0.49541351"
                           y3="-0.02868"
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                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.08012"
                           xFract="-0.00949289"
                           y3="4.15662"
                           yFract="0.49249052"
                           z3="10.22327"
                           zFract="0.46009316"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11221"
                           xFract="0.25026185"
                           y3="2.13218"
                           yFract="0.25262796"
                           z3="6.3741"
                           zFract="0.28686319"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10962"
                           xFract="0.24995498"
                           y3="4.23921"
                           yFract="0.50227607"
                           z3="4.2206"
                           zFract="0.18994599"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32412"
                           xFract="0.74930332"
                           y3="-0.01946"
                           yFract="-0.00230569"
                           z3="8.43378"
                           zFract="0.37955806"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23824"
                           xFract="0.50216114"
                           y3="4.22969"
                           yFract="0.5011481"
                           z3="6.38235"
                           zFract="0.28723447"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10478"
                           xFract="0.24938152"
                           y3="-0.00738"
                           yFract="-0.00087441"
                           z3="4.21216"
                           zFract="0.18956616"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2444"
                           xFract="0.502891"
                           y3="6.33755"
                           yFract="0.75089455"
                           z3="8.50801"
                           zFract="0.38289874"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29397"
                           xFract="0.74573104"
                           y3="4.24475"
                           yFract="0.50293246"
                           z3="8.46541"
                           zFract="0.38098155"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33384"
                           xFract="0.75045498"
                           y3="6.33139"
                           yFract="0.75016469"
                           z3="6.37246"
                           zFract="0.28678938"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33581"
                           xFract="0.75068839"
                           y3="4.23375"
                           yFract="0.50162915"
                           z3="4.21212"
                           zFract="0.18956436"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31553"
                           xFract="0.74828555"
                           y3="-0.00706"
                           yFract="-0.00083649"
                           z3="4.20616"
                           zFract="0.18929613"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21274"
                           xFract="0.49913981"
                           y3="2.07026"
                           yFract="0.24529147"
                           z3="8.42237"
                           zFract="0.37904455"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00189"
                           xFract="0.00022393"
                           y3="6.33298"
                           yFract="0.75035308"
                           z3="4.24306"
                           zFract="0.1909568"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.03772"
                           xFract="-0.00446919"
                           y3="6.34252"
                           yFract="0.75148341"
                           z3="8.56573"
                           zFract="0.3854964"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0346"
                           xFract="0.00409953"
                           y3="4.26412"
                           yFract="0.50522749"
                           z3="6.31762"
                           zFract="0.28432133"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21034"
                           xFract="0.49885545"
                           y3="6.32306"
                           yFract="0.74917773"
                           z3="4.25729"
                           zFract="0.19159721"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2102"
                           xFract="0.49883886"
                           y3="-0.01976"
                           yFract="-0.00234123"
                           z3="6.35569"
                           zFract="0.28603465"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00683"
                           xFract="-0.00080924"
                           y3="2.07194"
                           yFract="0.24549052"
                           z3="8.57049"
                           zFract="0.38571062"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00782"
                           xFract="0.00092654"
                           y3="2.12909"
                           yFract="0.25226185"
                           z3="4.23134"
                           zFract="0.19042934"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09754"
                           xFract="0.2485237"
                           y3="-0.02996"
                           yFract="-0.00354976"
                           z3="8.49186"
                           zFract="0.38217192"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11048"
                           xFract="0.25005687"
                           y3="6.33832"
                           yFract="0.75098578"
                           z3="6.3812"
                           zFract="0.28718272"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34816"
                           xFract="0.75215166"
                           y3="2.11339"
                           yFract="0.25040166"
                           z3="6.38995"
                           zFract="0.28757651"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01397"
                           xFract="0.00165521"
                           y3="-0.01423"
                           yFract="-0.00168602"
                           z3="6.37978"
                           zFract="0.28711881"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.21303"
                           xFract="0.26220735"
                           y3="4.24363"
                           yFract="0.50279976"
                           z3="8.48752"
                           zFract="0.3819766"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20867"
                           xFract="0.49865758"
                           y3="2.11168"
                           yFract="0.25019905"
                           z3="4.23197"
                           zFract="0.1904577"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03993"
                           xFract="0.00473104"
                           y3="2.28243"
                           yFract="0.27043009"
                           z3="6.45505"
                           zFract="0.2905063"/>
                     <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="2.06065"
                           xFract="0.24415284"
                           y3="0.04626"
                           yFract="0.00548104"
                           z3="6.33514"
                           zFract="0.28510981"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01584"
                           xFract="-0.00187678"
                           y3="0.02907"
                           yFract="0.00344431"
                           z3="4.21827"
                           zFract="0.18984113"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03438"
                           xFract="0.00407346"
                           y3="0.05976"
                           yFract="0.00708057"
                           z3="8.56193"
                           zFract="0.38532538"/>
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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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                           x3="2.10795"
                           xFract="0.24975711"
                           y3="2.11268"
                           yFract="0.25031754"
                           z3="4.24819"
                           zFract="0.19118767"/>
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                           x3="2.13294"
                           xFract="0.25271801"
                           y3="2.20544"
                           yFract="0.26130806"
                           z3="8.56294"
                           zFract="0.38537084"/>
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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="0.49630924"
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                           yFract="0.26282227"
                           z3="6.3764"
                           zFract="0.2869667"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75624882"
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                           yFract="0.0000"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.53">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="-0.08128"
                           xFract="-0.00963033"
                           y3="4.15551"
                           yFract="0.492359"
                           z3="10.22403"
                           zFract="0.46012736"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11218"
                           xFract="0.25025829"
                           y3="2.13236"
                           yFract="0.25264929"
                           z3="6.37435"
                           zFract="0.28687444"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10981"
                           xFract="0.24997749"
                           y3="4.23914"
                           yFract="0.50226777"
                           z3="4.22072"
                           zFract="0.1899514"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32391"
                           xFract="0.74927844"
                           y3="-0.01947"
                           yFract="-0.00230687"
                           z3="8.43391"
                           zFract="0.37956391"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23826"
                           xFract="0.50216351"
                           y3="4.23014"
                           yFract="0.50120142"
                           z3="6.38253"
                           zFract="0.28724257"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10473"
                           xFract="0.24937559"
                           y3="-0.00729"
                           yFract="-0.00086374"
                           z3="4.21235"
                           zFract="0.18957471"/>
                     <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="a11"
                           x3="4.24429"
                           xFract="0.50287796"
                           y3="6.33735"
                           yFract="0.75087085"
                           z3="8.50848"
                           zFract="0.38291989"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29437"
                           xFract="0.74577844"
                           y3="4.24467"
                           yFract="0.50292299"
                           z3="8.46542"
                           zFract="0.380982"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33382"
                           xFract="0.75045261"
                           y3="6.33149"
                           yFract="0.75017654"
                           z3="6.37262"
                           zFract="0.28679658"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3357"
                           xFract="0.75067536"
                           y3="4.23381"
                           yFract="0.50163626"
                           z3="4.21218"
                           zFract="0.18956706"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31569"
                           xFract="0.7483045"
                           y3="-0.0069"
                           yFract="-0.00081754"
                           z3="4.20628"
                           zFract="0.18930153"/>
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                           id="a20"
                           x3="4.21259"
                           xFract="0.49912204"
                           y3="2.07007"
                           yFract="0.24526896"
                           z3="8.4229"
                           zFract="0.37906841"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="0.00195"
                           xFract="0.00023104"
                           y3="6.33313"
                           yFract="0.75037085"
                           z3="4.24319"
                           zFract="0.19096265"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
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                           xFract="-0.00447275"
                           y3="6.34263"
                           yFract="0.75149645"
                           z3="8.56567"
                           zFract="0.3854937"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03475"
                           xFract="0.0041173"
                           y3="4.26389"
                           yFract="0.50520024"
                           z3="6.3175"
                           zFract="0.28431593"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21038"
                           xFract="0.49886019"
                           y3="6.32324"
                           yFract="0.74919905"
                           z3="4.25755"
                           zFract="0.19160891"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21014"
                           xFract="0.49883175"
                           y3="-0.01999"
                           yFract="-0.00236848"
                           z3="6.35595"
                           zFract="0.28604635"/>
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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="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.0069"
                           xFract="-0.00081754"
                           y3="2.07229"
                           yFract="0.24553199"
                           z3="8.57085"
                           zFract="0.38572682"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.00091943"
                           y3="2.1290"
                           yFract="0.25225118"
                           z3="4.23168"
                           zFract="0.19044464"/>
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                           xFract="0.24852133"
                           y3="-0.03005"
                           yFract="-0.00356043"
                           z3="8.49237"
                           zFract="0.38219487"/>
                     <atom elementType="Zn"
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                           x3="2.11065"
                           xFract="0.25007701"
                           y3="6.33859"
                           yFract="0.75101777"
                           z3="6.38157"
                           zFract="0.28719937"/>
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                           x3="6.3480"
                           xFract="0.7521327"
                           y3="2.1132"
                           yFract="0.25037915"
                           z3="6.39025"
                           zFract="0.28759001"/>
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                           xFract="0.00165403"
                           y3="-0.01415"
                           yFract="-0.00167654"
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                           zFract="0.28713141"/>
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                           xFract="0.26215166"
                           y3="4.24343"
                           yFract="0.50277607"
                           z3="8.48761"
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                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
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                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
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                     <bond atomRefs2="a40 a57" order="S"/>
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                     <bond atomRefs2="a41 a76" 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.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.09173"
                           xFract="-0.01086848"
                           y3="4.14551"
                           yFract="0.49117417"
                           z3="10.23096"
                           zFract="0.46043924"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11198"
                           xFract="0.2502346"
                           y3="2.13397"
                           yFract="0.25284005"
                           z3="6.37657"
                           zFract="0.28697435"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11152"
                           xFract="0.25018009"
                           y3="4.23853"
                           yFract="0.5021955"
                           z3="4.22182"
                           zFract="0.1900009"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32195"
                           xFract="0.74904621"
                           y3="-0.0196"
                           yFract="-0.00232227"
                           z3="8.4351"
                           zFract="0.37961746"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23841"
                           xFract="0.50218128"
                           y3="4.2342"
                           yFract="0.50168246"
                           z3="6.38411"
                           zFract="0.28731368"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10432"
                           xFract="0.24932701"
                           y3="-0.00648"
                           yFract="-0.00076777"
                           z3="4.21402"
                           zFract="0.18964986"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24336"
                           xFract="0.50276777"
                           y3="6.33548"
                           yFract="0.75064929"
                           z3="8.51264"
                           zFract="0.38310711"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.2979"
                           xFract="0.74619668"
                           y3="4.24397"
                           yFract="0.50284005"
                           z3="8.46553"
                           zFract="0.38098695"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33366"
                           xFract="0.75043365"
                           y3="6.33232"
                           yFract="0.75027488"
                           z3="6.37406"
                           zFract="0.28686139"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33474"
                           xFract="0.75056161"
                           y3="4.23433"
                           yFract="0.50169787"
                           z3="4.21273"
                           zFract="0.18959181"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3171"
                           xFract="0.74847156"
                           y3="-0.00549"
                           yFract="-0.00065047"
                           z3="4.20733"
                           zFract="0.18934878"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21131"
                           xFract="0.49897038"
                           y3="2.06842"
                           yFract="0.24507346"
                           z3="8.42768"
                           zFract="0.37928353"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00251"
                           xFract="0.00029739"
                           y3="6.33442"
                           yFract="0.7505237"
                           z3="4.2443"
                           zFract="0.1910126"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.03802"
                           xFract="-0.00450474"
                           y3="6.34361"
                           yFract="0.75161256"
                           z3="8.56512"
                           zFract="0.38546895"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03615"
                           xFract="0.00428318"
                           y3="4.26182"
                           yFract="0.50495498"
                           z3="6.31636"
                           zFract="0.28426463"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21077"
                           xFract="0.4989064"
                           y3="6.32482"
                           yFract="0.74938626"
                           z3="4.25988"
                           zFract="0.19171377"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20957"
                           xFract="0.49876422"
                           y3="-0.02214"
                           yFract="-0.00262322"
                           z3="6.35824"
                           zFract="0.28614941"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00759"
                           xFract="-0.00089929"
                           y3="2.07545"
                           yFract="0.2459064"
                           z3="8.57403"
                           zFract="0.38586994"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00725"
                           xFract="0.000859"
                           y3="2.12823"
                           yFract="0.25215995"
                           z3="4.23478"
                           zFract="0.19058416"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09733"
                           xFract="0.24849882"
                           y3="-0.03083"
                           yFract="-0.00365284"
                           z3="8.4970"
                           zFract="0.38240324"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11221"
                           xFract="0.25026185"
                           y3="6.34102"
                           yFract="0.75130569"
                           z3="6.38488"
                           zFract="0.28734833"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34662"
                           xFract="0.75196919"
                           y3="2.11146"
                           yFract="0.25017299"
                           z3="6.39298"
                           zFract="0.28771287"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01387"
                           xFract="0.00164336"
                           y3="-0.01338"
                           yFract="-0.00158531"
                           z3="6.38263"
                           zFract="0.28724707"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.20839"
                           xFract="0.26165758"
                           y3="4.24168"
                           yFract="0.50256872"
                           z3="8.48839"
                           zFract="0.38201575"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20779"
                           xFract="0.49855332"
                           y3="2.11347"
                           yFract="0.25041114"
                           z3="4.2344"
                           zFract="0.19056706"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.04024"
                           xFract="0.00476777"
                           y3="2.28381"
                           yFract="0.2705936"
                           z3="6.4606"
                           zFract="0.29075608"/>
                     <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="2.0592"
                           xFract="0.24398104"
                           y3="0.04586"
                           yFract="0.00543365"
                           z3="6.33767"
                           zFract="0.28522367"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.01502"
                           xFract="-0.00177962"
                           y3="0.03046"
                           yFract="0.003609"
                           z3="4.21987"
                           zFract="0.18991314"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03606"
                           xFract="0.00427251"
                           y3="0.06178"
                           yFract="0.00731991"
                           z3="8.56675"
                           zFract="0.3855423"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.10845"
                           xFract="0.24981635"
                           y3="2.11254"
                           yFract="0.25030095"
                           z3="4.24906"
                           zFract="0.19122682"/>
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                           x3="2.13539"
                           xFract="0.25300829"
                           y3="2.20649"
                           yFract="0.26143246"
                           z3="8.5667"
                           zFract="0.38554005"/>
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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="4.18744"
                           xFract="0.49614218"
                           y3="2.21939"
                           yFract="0.2629609"
                           z3="6.3798"
                           zFract="0.28711971"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.3860"
                           xFract="0.75663507"
                           y3="-0.02988"
                           yFract="-0.00354028"
                           z3="6.36088"
                           zFract="0.28626823"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.09555"
                           xFract="-0.01132109"
                           y3="4.14185"
                           yFract="0.49074052"
                           z3="10.23349"
                           zFract="0.46055311"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11191"
                           xFract="0.2502263"
                           y3="2.13455"
                           yFract="0.25290877"
                           z3="6.37738"
                           zFract="0.2870108"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11215"
                           xFract="0.25025474"
                           y3="4.2383"
                           yFract="0.50216825"
                           z3="4.22222"
                           zFract="0.1900189"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32124"
                           xFract="0.74896209"
                           y3="-0.01964"
                           yFract="-0.00232701"
                           z3="8.43554"
                           zFract="0.37963726"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23846"
                           xFract="0.5021872"
                           y3="4.23568"
                           yFract="0.50185782"
                           z3="6.3847"
                           zFract="0.28734023"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10416"
                           xFract="0.24930806"
                           y3="-0.00619"
                           yFract="-0.00073341"
                           z3="4.21464"
                           zFract="0.18967777"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24302"
                           xFract="0.50272749"
                           y3="6.33479"
                           yFract="0.75056754"
                           z3="8.51417"
                           zFract="0.38317597"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.2992"
                           xFract="0.74635071"
                           y3="4.24371"
                           yFract="0.50280924"
                           z3="8.46556"
                           zFract="0.3809883"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3336"
                           xFract="0.75042654"
                           y3="6.33262"
                           yFract="0.75031043"
                           z3="6.37458"
                           zFract="0.28688479"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33439"
                           xFract="0.75052014"
                           y3="4.23452"
                           yFract="0.50172038"
                           z3="4.21293"
                           zFract="0.18960081"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31761"
                           xFract="0.74853199"
                           y3="-0.00497"
                           yFract="-0.00058886"
                           z3="4.20771"
                           zFract="0.18936589"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21084"
                           xFract="0.49891469"
                           y3="2.06781"
                           yFract="0.24500118"
                           z3="8.42943"
                           zFract="0.37936229"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00272"
                           xFract="0.00032227"
                           y3="6.33489"
                           yFract="0.75057938"
                           z3="4.2447"
                           zFract="0.1910306"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.03812"
                           xFract="-0.00451659"
                           y3="6.34397"
                           yFract="0.75165521"
                           z3="8.56492"
                           zFract="0.38545995"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03666"
                           xFract="0.0043436"
                           y3="4.26106"
                           yFract="0.50486493"
                           z3="6.31594"
                           zFract="0.28424572"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21091"
                           xFract="0.49892299"
                           y3="6.32539"
                           yFract="0.74945379"
                           z3="4.26074"
                           zFract="0.19175248"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20937"
                           xFract="0.49874052"
                           y3="-0.02293"
                           yFract="-0.00271682"
                           z3="6.35908"
                           zFract="0.28618722"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00784"
                           xFract="-0.00092891"
                           y3="2.07661"
                           yFract="0.24604384"
                           z3="8.57519"
                           zFract="0.38592214"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00706"
                           xFract="0.00083649"
                           y3="2.12794"
                           yFract="0.25212559"
                           z3="4.23591"
                           zFract="0.19063501"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09727"
                           xFract="0.24849171"
                           y3="-0.03111"
                           yFract="-0.00368602"
                           z3="8.4987"
                           zFract="0.38247975"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11278"
                           xFract="0.25032938"
                           y3="6.34191"
                           yFract="0.75141114"
                           z3="6.38609"
                           zFract="0.28740279"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34611"
                           xFract="0.75190877"
                           y3="2.11082"
                           yFract="0.25009716"
                           z3="6.39397"
                           zFract="0.28775743"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01384"
                           xFract="0.00163981"
                           y3="-0.0131"
                           yFract="-0.00155213"
                           z3="6.38357"
                           zFract="0.28728938"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.20686"
                           xFract="0.2614763"
                           y3="4.24104"
                           yFract="0.50249289"
                           z3="8.48868"
                           zFract="0.3820288"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2075"
                           xFract="0.49851896"
                           y3="2.11406"
                           yFract="0.25048104"
                           z3="4.23521"
                           zFract="0.19060351"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.04034"
                           xFract="0.00477962"
                           y3="2.28426"
                           yFract="0.27064692"
                           z3="6.46243"
                           zFract="0.29083843"/>
                     <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="2.05873"
                           xFract="0.24392536"
                           y3="0.04573"
                           yFract="0.00541825"
                           z3="6.33851"
                           zFract="0.28526148"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.01476"
                           xFract="-0.00174882"
                           y3="0.03092"
                           yFract="0.00366351"
                           z3="4.22039"
                           zFract="0.18993654"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03662"
                           xFract="0.00433886"
                           y3="0.06245"
                           yFract="0.00739929"
                           z3="8.56834"
                           zFract="0.38561386"/>
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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="0.24983531"
                           y3="2.1125"
                           yFract="0.25029621"
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                           zFract="0.19123987"/>
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                           xFract="0.25310308"
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                           yFract="0.26147393"
                           z3="8.56794"
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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="0.49608649"
                           y3="2.21977"
                           yFract="0.26300592"
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                           zFract="0.28717012"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.2500"
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                           xFract="0.26289573"
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                           yFract="0.4976955"
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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.58">
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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="-0.01137678"
                           y3="4.14123"
                           yFract="0.49066706"
                           z3="10.23484"
                           zFract="0.46061386"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           x3="2.11191"
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                           y3="2.13459"
                           yFract="0.25291351"
                           z3="6.37744"
                           zFract="0.2870135"/>
                     <atom elementType="Ni"
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                           x3="2.11191"
                           xFract="0.2502263"
                           y3="4.23842"
                           yFract="0.50218246"
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                     <atom elementType="Ni"
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                           x3="6.32107"
                           xFract="0.74894194"
                           y3="-0.01982"
                           yFract="-0.00234834"
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                           zFract="0.37964041"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23851"
                           xFract="0.50219313"
                           y3="4.23515"
                           yFract="0.50179502"
                           z3="6.38502"
                           zFract="0.28735464"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.24929976"
                           y3="-0.00606"
                           yFract="-0.00071801"
                           z3="4.21473"
                           zFract="0.18968182"/>
                     <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="a11"
                           x3="4.24315"
                           xFract="0.50274289"
                           y3="6.33459"
                           yFract="0.75054384"
                           z3="8.51447"
                           zFract="0.38318947"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29863"
                           xFract="0.74628318"
                           y3="4.24365"
                           yFract="0.50280213"
                           z3="8.46541"
                           zFract="0.38098155"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33365"
                           xFract="0.75043246"
                           y3="6.33245"
                           yFract="0.75029028"
                           z3="6.37474"
                           zFract="0.28689199"/>
                     <atom elementType="Mg"
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                           x3="6.33457"
                           xFract="0.75054147"
                           y3="4.23452"
                           yFract="0.50172038"
                           z3="4.21293"
                           zFract="0.18960081"/>
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                           id="a19"
                           x3="6.31755"
                           xFract="0.74852488"
                           y3="-0.00499"
                           yFract="-0.00059123"
                           z3="4.20775"
                           zFract="0.18936769"/>
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                           x3="4.21085"
                           xFract="0.49891588"
                           y3="2.0681"
                           yFract="0.24503555"
                           z3="8.42936"
                           zFract="0.37935914"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0028"
                           xFract="0.00033175"
                           y3="6.33501"
                           yFract="0.7505936"
                           z3="4.24474"
                           zFract="0.1910324"/>
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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="-0.0045391"
                           y3="6.34394"
                           yFract="0.75165166"
                           z3="8.5649"
                           zFract="0.38545905"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.03666"
                           xFract="0.0043436"
                           y3="4.26148"
                           yFract="0.50491469"
                           z3="6.31611"
                           zFract="0.28425338"/>
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                           id="a28"
                           x3="4.21088"
                           xFract="0.49891943"
                           y3="6.32559"
                           yFract="0.74947749"
                           z3="4.26071"
                           zFract="0.19175113"/>
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                           x3="4.2093"
                           xFract="0.49873223"
                           y3="-0.02283"
                           yFract="-0.00270498"
                           z3="6.35934"
                           zFract="0.28619892"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00094076"
                           y3="2.07643"
                           yFract="0.24602251"
                           z3="8.57551"
                           zFract="0.38593654"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.12802"
                           yFract="0.25213507"
                           z3="4.2359"
                           zFract="0.19063456"/>
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                           y3="-0.03108"
                           yFract="-0.00368246"
                           z3="8.4990"
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                           xFract="0.25033531"
                           y3="6.34196"
                           yFract="0.75141706"
                           z3="6.38621"
                           zFract="0.28740819"/>
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                           xFract="0.75188507"
                           y3="2.11087"
                           yFract="0.25010308"
                           z3="6.39421"
                           zFract="0.28776823"/>
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         <module dictRef="cc:finalization" id="finalization">
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.133 1.492 1.539 1.491 1.202 0.845 1.384 1.546 1.412 1.224 0.001 0.000 0.002 -0.001 0.001 0.000 0.001 0.001 0.000 0.001 0.493 0.185 -0.525 -0.251 0.498 -0.259 0.413 -0.266 -0.413 -0.441 -0.001 0.007 0.009 0.006 0.004 0.003 -0.006 0.004 0.011 0.014 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.760</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">15.675</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.28973534</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.27899637</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.28436586</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7741</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3836323E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        y3="6.3300"
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                        z3="2.10979"
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                  <atom elementType="Ni"
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                  <atom elementType="Ni"
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                  <atom elementType="Ni"
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                        y3="-0.01982"
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                        zFract="0.37964041"/>
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.09495005"/>
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                        x3="4.23851"
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                        zFract="0.28735464"/>
                  <atom elementType="Ni"
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                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.09495005"/>
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                        x3="2.10409"
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                        y3="-0.00606"
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                        zFract="0.38318947"/>
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                        yFract="0.7500"
                        z3="0.0000"
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                  <atom elementType="Mg"
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                        y3="0.0000"
                        yFract="0.0000"
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                        id="a14"
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                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.0000"/>
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      </module>
   </module>
</module>
