<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
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        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>
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               </parameter>
               <parameter dictRef="cc:programVersion">
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               </parameter>
               <parameter dictRef="cc:subversion">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           z3="8.41466"
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                           yFract="0.49902488"
                           z3="4.20403"
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                           yFract="0.25124526"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0078"
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                           z3="4.23248"
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                           z3="8.39578"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           x3="8.42786"
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                           y3="6.33498"
                           yFract="0.75059005"
                           z3="4.21238"
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                           z3="0.0000"
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                           id="a14"
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                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a59" 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="8.42286"
                           xFract="0.99796919"
                           y3="-0.00888"
                           yFract="-0.00105213"
                           z3="9.52556"
                           zFract="0.42869307"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23126"
                           xFract="0.50133412"
                           y3="4.22713"
                           yFract="0.50084479"
                           z3="6.35449"
                           zFract="0.28598065"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.42795"
                           xFract="0.99857227"
                           y3="6.22803"
                           yFract="0.73791825"
                           z3="8.41978"
                           zFract="0.37892799"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35701"
                           xFract="0.75320024"
                           y3="4.21046"
                           yFract="0.49886967"
                           z3="4.19737"
                           zFract="0.18890054"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.14493"
                           xFract="0.25413863"
                           y3="2.12664"
                           yFract="0.25197156"
                           z3="6.32139"
                           zFract="0.284491"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.0904"
                           xFract="0.24767773"
                           y3="0.00686"
                           yFract="0.0008128"
                           z3="4.22296"
                           zFract="0.19005221"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12467"
                           xFract="0.25173815"
                           y3="6.32047"
                           yFract="0.74887085"
                           z3="6.32276"
                           zFract="0.28455266"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11832"
                           xFract="0.25098578"
                           y3="4.22629"
                           yFract="0.50074526"
                           z3="8.3991"
                           zFract="0.3779973"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42929"
                           xFract="0.99873104"
                           y3="6.33322"
                           yFract="0.75038152"
                           z3="4.20658"
                           zFract="0.18931503"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.4324"
                           xFract="0.99909953"
                           y3="4.25073"
                           yFract="0.503641"
                           z3="6.35384"
                           zFract="0.2859514"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.43676"
                           xFract="0.99961611"
                           y3="2.23478"
                           yFract="0.26478436"
                           z3="8.39514"
                           zFract="0.37781908"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.2607"
                           xFract="0.7417891"
                           y3="2.16722"
                           yFract="0.25677962"
                           z3="6.33132"
                           zFract="0.28493789"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00175"
                           xFract="0.00020735"
                           y3="2.11485"
                           yFract="0.25057464"
                           z3="4.2400"
                           zFract="0.19081908"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19595"
                           xFract="0.49715047"
                           y3="8.42243"
                           yFract="0.99791825"
                           z3="6.34239"
                           zFract="0.28543609"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.2095"
                           xFract="0.2617891"
                           y3="8.41444"
                           yFract="0.99697156"
                           z3="8.39931"
                           zFract="0.37800675"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29802"
                           xFract="0.7462109"
                           y3="4.2271"
                           yFract="0.50084123"
                           z3="8.59606"
                           zFract="0.38686139"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2172"
                           xFract="0.49966825"
                           y3="2.1218"
                           yFract="0.2513981"
                           z3="4.19809"
                           zFract="0.18893294"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23653"
                           xFract="0.50195853"
                           y3="6.28796"
                           yFract="0.74501896"
                           z3="8.59499"
                           zFract="0.38681323"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2182"
                           xFract="0.49978673"
                           y3="2.1383"
                           yFract="0.25335308"
                           z3="8.58211"
                           zFract="0.38623357"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11915"
                           xFract="0.25108412"
                           y3="4.19552"
                           yFract="0.49709953"
                           z3="4.20824"
                           zFract="0.18938974"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27608"
                           xFract="0.74361137"
                           y3="6.28948"
                           yFract="0.74519905"
                           z3="6.37724"
                           zFract="0.2870045"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24449"
                           xFract="0.50290166"
                           y3="6.31786"
                           yFract="0.74856161"
                           z3="4.19521"
                           zFract="0.18880333"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30519"
                           xFract="0.74706043"
                           y3="0.02048"
                           yFract="0.00242654"
                           z3="4.19342"
                           zFract="0.18872277"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.20814"
                           xFract="0.73556161"
                           y3="8.41622"
                           yFract="0.99718246"
                           z3="8.4664"
                           zFract="0.3810261"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.41347"
                           xFract="0.99685664"
                           y3="0.00539"
                           yFract="0.00063863"
                           z3="6.29491"
                           zFract="0.28329928"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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="8.41814"
                           xFract="0.99740995"
                           y3="2.12081"
                           yFract="0.25128081"
                           z3="6.38343"
                           zFract="0.28728308"/>
                     <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="2.09856"
                           xFract="0.24864455"
                           y3="0.01433"
                           yFract="0.00169787"
                           z3="6.39202"
                           zFract="0.28766967"/>
                     <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="0.06569"
                           xFract="0.00778318"
                           y3="8.42811"
                           yFract="0.99859123"
                           z3="4.19746"
                           zFract="0.18890459"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0131"
                           xFract="0.00155213"
                           y3="0.03158"
                           yFract="0.00374171"
                           z3="8.6536"
                           zFract="0.38945095"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23705687"
                           y3="2.04127"
                           yFract="0.24185664"
                           z3="4.20802"
                           zFract="0.18937984"/>
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                           xFract="0.24906398"
                           y3="2.12334"
                           yFract="0.25158057"
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                           zFract="0.38113996"/>
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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="0.4970154"
                           y3="2.10896"
                           yFract="0.24987678"
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.0000"
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                           yFract="0.2500"
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                           yFract="0.24823578"
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                           xFract="0.75133649"
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                           xFract="0.0000"
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                           yFract="0.75168246"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25163981"
                           y3="4.20247"
                           yFract="0.49792299"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.98873578"
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                           xFract="0.2500"
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                           xFract="0.24436611"
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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="0.99807938"
                           y3="-0.00592"
                           yFract="-0.00070142"
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                           zFract="0.42886859"/>
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                           xFract="0.501359"
                           y3="4.22658"
                           yFract="0.50077962"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="8.42822"
                           xFract="0.99860427"
                           y3="6.24326"
                           yFract="0.73972275"
                           z3="8.41862"
                           zFract="0.37887579"/>
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                           x3="6.35744"
                           xFract="0.75325118"
                           y3="4.21075"
                           yFract="0.49890403"
                           z3="4.19888"
                           zFract="0.1889685"/>
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                           x3="2.14363"
                           xFract="0.2539846"
                           y3="2.12525"
                           yFract="0.25180687"
                           z3="6.3236"
                           zFract="0.28459046"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09003"
                           xFract="0.24763389"
                           y3="0.00707"
                           yFract="0.00083768"
                           z3="4.22511"
                           zFract="0.19014896"/>
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                           xFract="0.25162915"
                           y3="6.32216"
                           yFract="0.74907109"
                           z3="6.32393"
                           zFract="0.28460531"/>
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                           x3="2.11821"
                           xFract="0.25097275"
                           y3="4.22565"
                           yFract="0.50066943"
                           z3="8.39835"
                           zFract="0.37796355"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42896"
                           xFract="0.99869194"
                           y3="6.33362"
                           yFract="0.75042891"
                           z3="4.20789"
                           zFract="0.18937399"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43245"
                           xFract="0.99910545"
                           y3="4.24909"
                           yFract="0.50344668"
                           z3="6.35422"
                           zFract="0.2859685"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           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="8.43611"
                           xFract="0.9995391"
                           y3="2.21609"
                           yFract="0.26256991"
                           z3="8.40129"
                           zFract="0.37809586"/>
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                           id="a18"
                           x3="6.26268"
                           xFract="0.7420237"
                           y3="2.16528"
                           yFract="0.25654976"
                           z3="6.33385"
                           zFract="0.28505176"/>
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                           x3="0.00121"
                           xFract="0.00014336"
                           y3="2.1146"
                           yFract="0.25054502"
                           z3="4.2428"
                           zFract="0.19094509"/>
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                           x3="4.1964"
                           xFract="0.49720379"
                           y3="8.42291"
                           yFract="0.99797512"
                           z3="6.34384"
                           zFract="0.28550135"/>
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                           x3="2.19216"
                           xFract="0.2597346"
                           y3="8.41593"
                           yFract="0.9971481"
                           z3="8.40616"
                           zFract="0.37831503"/>
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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="0.74625"
                           y3="4.22654"
                           yFract="0.50077488"
                           z3="8.59544"
                           zFract="0.38683348"/>
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                           xFract="0.49968957"
                           y3="2.12166"
                           yFract="0.25138152"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.50201422"
                           y3="6.28842"
                           yFract="0.74507346"
                           z3="8.59536"
                           zFract="0.38682988"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21872"
                           xFract="0.49984834"
                           y3="2.13706"
                           yFract="0.25320616"
                           z3="8.58224"
                           zFract="0.38623942"/>
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                           x3="2.11904"
                           xFract="0.25107109"
                           y3="4.19538"
                           yFract="0.49708294"
                           z3="4.20867"
                           zFract="0.18940909"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74367773"
                           y3="6.29119"
                           yFract="0.74540166"
                           z3="6.37813"
                           zFract="0.28704455"/>
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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="4.24486"
                           xFract="0.5029455"
                           y3="6.31798"
                           yFract="0.74857583"
                           z3="4.19627"
                           zFract="0.18885104"/>
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                           xFract="0.74710545"
                           y3="0.02049"
                           yFract="0.00242773"
                           z3="4.19646"
                           zFract="0.18885959"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7380"
                           y3="8.41788"
                           yFract="0.99737915"
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                           xFract="0.99680687"
                           y3="0.00717"
                           yFract="0.00084953"
                           z3="6.31563"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.5000"
                           y3="4.2200"
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                     <bond atomRefs2="a24 a57" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
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                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
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                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a33 a70" order="S"/>
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                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a59" 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.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.41851"
                           xFract="0.99745379"
                           y3="-0.01796"
                           yFract="-0.00212796"
                           z3="9.59694"
                           zFract="0.43190549"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23071"
                           xFract="0.50126896"
                           y3="4.22829"
                           yFract="0.50098223"
                           z3="6.35324"
                           zFract="0.28592439"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.42714"
                           xFract="0.9984763"
                           y3="6.19845"
                           yFract="0.73441351"
                           z3="8.41835"
                           zFract="0.37886364"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35672"
                           xFract="0.75316588"
                           y3="4.20992"
                           yFract="0.49880569"
                           z3="4.19499"
                           zFract="0.18879343"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.14694"
                           xFract="0.25437678"
                           y3="2.1288"
                           yFract="0.25222749"
                           z3="6.31802"
                           zFract="0.28433933"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.0917"
                           xFract="0.24783175"
                           y3="0.00666"
                           yFract="0.0007891"
                           z3="4.21887"
                           zFract="0.18986814"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12578"
                           xFract="0.25186967"
                           y3="6.3184"
                           yFract="0.74862559"
                           z3="6.32095"
                           zFract="0.2844712"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12073"
                           xFract="0.25127133"
                           y3="4.22638"
                           yFract="0.50075592"
                           z3="8.40043"
                           zFract="0.37805716"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42982"
                           xFract="0.99879384"
                           y3="6.33168"
                           yFract="0.75019905"
                           z3="4.20249"
                           zFract="0.18913096"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43216"
                           xFract="0.99907109"
                           y3="4.25348"
                           yFract="0.50396682"
                           z3="6.35082"
                           zFract="0.28581548"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.4386"
                           xFract="0.99983412"
                           y3="2.26749"
                           yFract="0.26865995"
                           z3="8.38382"
                           zFract="0.37730963"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.25756"
                           xFract="0.74141706"
                           y3="2.1704"
                           yFract="0.2571564"
                           z3="6.32764"
                           zFract="0.28477228"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00245"
                           xFract="0.00029028"
                           y3="2.11621"
                           yFract="0.25073578"
                           z3="4.23458"
                           zFract="0.19057516"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19531"
                           xFract="0.49707464"
                           y3="8.42177"
                           yFract="0.99784005"
                           z3="6.33733"
                           zFract="0.28520837"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.24132"
                           xFract="0.26555924"
                           y3="8.41293"
                           yFract="0.99679265"
                           z3="8.38679"
                           zFract="0.37744329"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29561"
                           xFract="0.74592536"
                           y3="4.22738"
                           yFract="0.50087441"
                           z3="8.59768"
                           zFract="0.38693429"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21664"
                           xFract="0.4996019"
                           y3="2.12206"
                           yFract="0.25142891"
                           z3="4.19566"
                           zFract="0.18882358"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23516"
                           xFract="0.50179621"
                           y3="6.28557"
                           yFract="0.74473578"
                           z3="8.59456"
                           zFract="0.38679388"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21668"
                           xFract="0.49960664"
                           y3="2.14269"
                           yFract="0.25387322"
                           z3="8.58203"
                           zFract="0.38622997"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11912"
                           xFract="0.25108057"
                           y3="4.19568"
                           yFract="0.49711848"
                           z3="4.2072"
                           zFract="0.18934293"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27498"
                           xFract="0.74348104"
                           y3="6.28638"
                           yFract="0.74483175"
                           z3="6.37593"
                           zFract="0.28694554"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24353"
                           xFract="0.50278791"
                           y3="6.31757"
                           yFract="0.74852725"
                           z3="4.19293"
                           zFract="0.18870072"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30347"
                           xFract="0.74685664"
                           y3="0.02061"
                           yFract="0.00244194"
                           z3="4.18728"
                           zFract="0.18844644"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.17056"
                           xFract="0.731109"
                           y3="8.41416"
                           yFract="0.99693839"
                           z3="8.45408"
                           zFract="0.38047165"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.41408"
                           xFract="0.99692891"
                           y3="0.00264"
                           yFract="0.0003128"
                           z3="6.25454"
                           zFract="0.28148245"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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="8.41702"
                           xFract="0.99727725"
                           y3="2.10947"
                           yFract="0.2499372"
                           z3="6.39071"
                           zFract="0.28761071"/>
                     <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="2.08798"
                           xFract="0.247391"
                           y3="0.01637"
                           yFract="0.00193957"
                           z3="6.40143"
                           zFract="0.28809316"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.06388"
                           xFract="0.00756872"
                           y3="8.4282"
                           yFract="0.9986019"
                           z3="4.19427"
                           zFract="0.18876103"/>
                     <atom elementType="O"
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                           xFract="0.00321801"
                           y3="0.04644"
                           yFract="0.00550237"
                           z3="8.62951"
                           zFract="0.38836679"/>
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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="2.04181"
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                           yFract="0.24977962"
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                           xFract="0.5000"
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                           xFract="0.49711374"
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                           yFract="0.24954502"
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                           zFract="0.27934428"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00195498"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.76398934"
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                           yFract="0.24803555"
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                           xFract="0.75249289"
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                           yFract="0.25652962"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.01894431"
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                           yFract="0.7528282"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="6.33047"
                           yFract="0.75005569"
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                           yFract="0.26825592"
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                           y3="2.16955"
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                           y3="2.14555"
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                           y3="4.19556"
                           yFract="0.49710427"
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                           yFract="0.5000"
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                           y3="6.28663"
                           yFract="0.74486137"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           yFract="0.7485154"
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                     <bond atomRefs2="a35 a72" order="S"/>
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                     <bond atomRefs2="a38 a62" order="S"/>
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                     <bond atomRefs2="a40 a76" order="S"/>
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                     <bond atomRefs2="a41 a59" 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.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="8.40813"
                           xFract="0.99622393"
                           y3="-0.03632"
                           yFract="-0.00430332"
                           z3="9.67381"
                           zFract="0.43536499"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23015"
                           xFract="0.50120261"
                           y3="4.22949"
                           yFract="0.50112441"
                           z3="6.35693"
                           zFract="0.28609046"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.42716"
                           xFract="0.99847867"
                           y3="6.20016"
                           yFract="0.73461611"
                           z3="8.3924"
                           zFract="0.37769577"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.36151"
                           xFract="0.75373341"
                           y3="4.20822"
                           yFract="0.49860427"
                           z3="4.20192"
                           zFract="0.18910531"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.13758"
                           xFract="0.25326777"
                           y3="2.12037"
                           yFract="0.25122867"
                           z3="6.32899"
                           zFract="0.28483303"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10036"
                           xFract="0.24885782"
                           y3="0.00969"
                           yFract="0.0011481"
                           z3="4.2173"
                           zFract="0.18979748"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11565"
                           xFract="0.25066943"
                           y3="6.33404"
                           yFract="0.75047867"
                           z3="6.32979"
                           zFract="0.28486904"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14578"
                           xFract="0.25423934"
                           y3="4.21324"
                           yFract="0.49919905"
                           z3="8.3992"
                           zFract="0.3780018"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42936"
                           xFract="0.99873934"
                           y3="6.31958"
                           yFract="0.7487654"
                           z3="4.18492"
                           zFract="0.18834023"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43006"
                           xFract="0.99882227"
                           y3="4.25411"
                           yFract="0.50404147"
                           z3="6.32187"
                           zFract="0.2845126"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00587"
                           xFract="0.0006955"
                           y3="2.23338"
                           yFract="0.26461848"
                           z3="8.38753"
                           zFract="0.3774766"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26648"
                           xFract="0.74247393"
                           y3="2.16191"
                           yFract="0.25615047"
                           z3="6.3419"
                           zFract="0.28541404"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00102"
                           xFract="-0.00012085"
                           y3="2.12845"
                           yFract="0.25218602"
                           z3="4.23206"
                           zFract="0.19046175"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19778"
                           xFract="0.4973673"
                           y3="8.42445"
                           yFract="0.99815758"
                           z3="6.30385"
                           zFract="0.28370162"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.22443"
                           xFract="0.26355806"
                           y3="8.42798"
                           yFract="0.99857583"
                           z3="8.39439"
                           zFract="0.37778533"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.27093"
                           xFract="0.74300118"
                           y3="4.21829"
                           yFract="0.49979739"
                           z3="8.60431"
                           zFract="0.38723267"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2142"
                           xFract="0.4993128"
                           y3="2.12183"
                           yFract="0.25140166"
                           z3="4.19481"
                           zFract="0.18878533"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22896"
                           xFract="0.50106161"
                           y3="6.2654"
                           yFract="0.74234597"
                           z3="8.59804"
                           zFract="0.3869505"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20957"
                           xFract="0.49876422"
                           y3="2.17129"
                           yFract="0.25726185"
                           z3="8.58401"
                           zFract="0.38631908"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11719"
                           xFract="0.2508519"
                           y3="4.19448"
                           yFract="0.4969763"
                           z3="4.20429"
                           zFract="0.18921197"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27636"
                           xFract="0.74364455"
                           y3="6.28887"
                           yFract="0.74512678"
                           z3="6.38094"
                           zFract="0.28717102"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2404"
                           xFract="0.50241706"
                           y3="6.31653"
                           yFract="0.74840403"
                           z3="4.18888"
                           zFract="0.18851845"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.2889"
                           xFract="0.74513033"
                           y3="0.02286"
                           yFract="0.00270853"
                           z3="4.18116"
                           zFract="0.18817102"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.18345"
                           xFract="0.73263626"
                           y3="8.42792"
                           yFract="0.99856872"
                           z3="8.43222"
                           zFract="0.37948785"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.41153"
                           xFract="0.99662678"
                           y3="0.01188"
                           yFract="0.00140758"
                           z3="6.22238"
                           zFract="0.2800351"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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"/>
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                           id="a43"
                           x3="8.4220"
                           xFract="0.9978673"
                           y3="2.1159"
                           yFract="0.25069905"
                           z3="6.35905"
                           zFract="0.28618587"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09071"
                           xFract="0.24771445"
                           y3="0.01448"
                           yFract="0.00171564"
                           z3="6.38029"
                           zFract="0.28714176"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00711374"
                           y3="8.42582"
                           yFract="0.99831991"
                           z3="4.14854"
                           zFract="0.18670297"/>
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                           xFract="0.00615166"
                           y3="0.05721"
                           yFract="0.00677844"
                           z3="8.69467"
                           zFract="0.39129928"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.04263"
                           yFract="0.24201777"
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                           z3="8.48282"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.24876422"
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                           zFract="0.27934923"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74781991"
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                           yFract="0.00247986"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00204739"
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                           yFract="0.99094313"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="8.40559"
                           xFract="0.99592299"
                           y3="-0.04208"
                           yFract="-0.00498578"
                           z3="9.68385"
                           zFract="0.43581683"/>
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                           xFract="0.50119668"
                           y3="4.22994"
                           yFract="0.50117773"
                           z3="6.35546"
                           zFract="0.2860243"/>
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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="0.99855924"
                           y3="6.20447"
                           yFract="0.73512678"
                           z3="8.38837"
                           zFract="0.3775144"/>
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                           xFract="0.75349645"
                           y3="4.20723"
                           yFract="0.49848697"
                           z3="4.20362"
                           zFract="0.18918182"/>
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                           x3="2.13691"
                           xFract="0.25318839"
                           y3="2.11971"
                           yFract="0.25115047"
                           z3="6.33101"
                           zFract="0.28492394"/>
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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="2.10004"
                           xFract="0.24881991"
                           y3="0.01041"
                           yFract="0.00123341"
                           z3="4.21564"
                           zFract="0.18972277"/>
                     <atom elementType="Ni"
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                           xFract="0.25090877"
                           y3="6.33705"
                           yFract="0.75083531"
                           z3="6.33378"
                           zFract="0.2850486"/>
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                           x3="2.14478"
                           xFract="0.25412085"
                           y3="4.21197"
                           yFract="0.49904858"
                           z3="8.39809"
                           zFract="0.37795185"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a12"
                           x3="8.42931"
                           xFract="0.99873341"
                           y3="6.31764"
                           yFract="0.74853555"
                           z3="4.17965"
                           zFract="0.18810306"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99884479"
                           y3="4.25358"
                           yFract="0.50397867"
                           z3="6.31953"
                           zFract="0.28440729"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.00104502"
                           y3="2.22818"
                           yFract="0.26400237"
                           z3="8.38853"
                           zFract="0.3775216"/>
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                           xFract="0.74260308"
                           y3="2.16055"
                           yFract="0.25598934"
                           z3="6.34536"
                           zFract="0.28556976"/>
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                           xFract="-0.00010071"
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                           yFract="0.25249171"
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                           zFract="0.19028713"/>
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                           xFract="0.49724052"
                           y3="8.42466"
                           yFract="0.99818246"
                           z3="6.29996"
                           zFract="0.28352655"/>
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                           xFract="0.26257109"
                           y3="8.43179"
                           yFract="0.99902725"
                           z3="8.39711"
                           zFract="0.37790774"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7423282"
                           y3="4.21712"
                           yFract="0.49965877"
                           z3="8.60659"
                           zFract="0.38733528"/>
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                           xFract="0.49921682"
                           y3="2.12322"
                           yFract="0.25156635"
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                           zFract="0.18881233"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           yFract="0.74236848"
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                           zFract="0.3870099"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49853318"
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                           yFract="0.25779739"
                           z3="8.58514"
                           zFract="0.38636994"/>
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                           xFract="0.25093957"
                           y3="4.19383"
                           yFract="0.49689929"
                           z3="4.20518"
                           zFract="0.18925203"/>
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74361848"
                           y3="6.28886"
                           yFract="0.74512559"
                           z3="6.38359"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           y3="6.31449"
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                           y3="6.3300"
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                     <bond atomRefs2="a35 a62" order="S"/>
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                     <bond atomRefs2="a36 a81" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="8.40334"
                           xFract="0.9956564"
                           y3="-0.04605"
                           yFract="-0.00545616"
                           z3="9.69809"
                           zFract="0.4364577"/>
                     <atom elementType="Ni"
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                           x3="4.23008"
                           xFract="0.50119431"
                           y3="4.23012"
                           yFract="0.50119905"
                           z3="6.35428"
                           zFract="0.2859712"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.42825"
                           xFract="0.99860782"
                           y3="6.20695"
                           yFract="0.73542062"
                           z3="8.38788"
                           zFract="0.37749235"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35807"
                           xFract="0.75332583"
                           y3="4.20672"
                           yFract="0.49842654"
                           z3="4.20424"
                           zFract="0.18920972"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.13727"
                           xFract="0.25323104"
                           y3="2.12004"
                           yFract="0.25118957"
                           z3="6.33147"
                           zFract="0.28494464"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09925"
                           xFract="0.2487263"
                           y3="0.01062"
                           yFract="0.00125829"
                           z3="4.21448"
                           zFract="0.18967057"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11943"
                           xFract="0.2511173"
                           y3="6.33784"
                           yFract="0.75092891"
                           z3="6.33563"
                           zFract="0.28513186"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1423"
                           xFract="0.25382701"
                           y3="4.21212"
                           yFract="0.49906635"
                           z3="8.3974"
                           zFract="0.37792079"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42926"
                           xFract="0.99872749"
                           y3="6.31722"
                           yFract="0.74848578"
                           z3="4.17746"
                           zFract="0.1880045"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43051"
                           xFract="0.99887559"
                           y3="4.25325"
                           yFract="0.50393957"
                           z3="6.32025"
                           zFract="0.28443969"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01018"
                           xFract="0.00120616"
                           y3="2.2270"
                           yFract="0.26386256"
                           z3="8.38912"
                           zFract="0.37754815"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26763"
                           xFract="0.74261019"
                           y3="2.16028"
                           yFract="0.25595735"
                           z3="6.34658"
                           zFract="0.28562466"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00056"
                           xFract="-0.00006635"
                           y3="2.13189"
                           yFract="0.2525936"
                           z3="4.22563"
                           zFract="0.19017237"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19578"
                           xFract="0.49713033"
                           y3="8.42462"
                           yFract="0.99817773"
                           z3="6.3000"
                           zFract="0.28352835"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.21197"
                           xFract="0.26208175"
                           y3="8.43322"
                           yFract="0.99919668"
                           z3="8.39843"
                           zFract="0.37796715"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.26336"
                           xFract="0.74210427"
                           y3="4.21706"
                           yFract="0.49965166"
                           z3="8.60763"
                           zFract="0.38738209"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2130"
                           xFract="0.49917062"
                           y3="2.12415"
                           yFract="0.25167654"
                           z3="4.19587"
                           zFract="0.18883303"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22531"
                           xFract="0.50062915"
                           y3="6.26734"
                           yFract="0.74257583"
                           z3="8.60003"
                           zFract="0.38704005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2069"
                           xFract="0.49844787"
                           y3="2.17655"
                           yFract="0.25788507"
                           z3="8.58578"
                           zFract="0.38639874"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11859"
                           xFract="0.25101777"
                           y3="4.19352"
                           yFract="0.49686256"
                           z3="4.20609"
                           zFract="0.18929298"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27592"
                           xFract="0.74359242"
                           y3="6.28865"
                           yFract="0.74510071"
                           z3="6.38504"
                           zFract="0.28735554"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23857"
                           xFract="0.50220024"
                           y3="6.31322"
                           yFract="0.74801185"
                           z3="4.18887"
                           zFract="0.188518"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28348"
                           xFract="0.74448815"
                           y3="0.0235"
                           yFract="0.00278436"
                           z3="4.17667"
                           zFract="0.18796895"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.17648"
                           xFract="0.73181043"
                           y3="8.43247"
                           yFract="0.99910782"
                           z3="8.42807"
                           zFract="0.37930108"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.41122"
                           xFract="0.99659005"
                           y3="0.01365"
                           yFract="0.0016173"
                           z3="6.20312"
                           zFract="0.27916832"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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"/>
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                           id="a43"
                           x3="8.42441"
                           xFract="0.99815284"
                           y3="2.11436"
                           yFract="0.25051659"
                           z3="6.35407"
                           zFract="0.28596175"/>
                     <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="2.08481"
                           xFract="0.2470154"
                           y3="0.01423"
                           yFract="0.00168602"
                           z3="6.37012"
                           zFract="0.28668407"/>
                     <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="0.05984"
                           xFract="0.00709005"
                           y3="8.42346"
                           yFract="0.99804028"
                           z3="4.13329"
                           zFract="0.18601665"/>
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                           id="a48"
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                           xFract="0.00770261"
                           y3="0.0633"
                           yFract="0.0075"
                           z3="8.75065"
                           zFract="0.39381863"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="1.99584"
                           xFract="0.23647393"
                           y3="2.04477"
                           yFract="0.24227133"
                           z3="4.20852"
                           zFract="0.18940234"/>
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                           x3="2.10724"
                           xFract="0.24967299"
                           y3="2.1032"
                           yFract="0.24919431"
                           z3="8.48365"
                           zFract="0.38180243"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
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                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.38308"
                           xFract="0.99325592"
                           y3="-0.08178"
                           yFract="-0.00968957"
                           z3="9.82628"
                           zFract="0.44222682"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22991"
                           xFract="0.50117417"
                           y3="4.2317"
                           yFract="0.50138626"
                           z3="6.34365"
                           zFract="0.2854928"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43196"
                           xFract="0.99904739"
                           y3="6.22926"
                           yFract="0.73806398"
                           z3="8.38351"
                           zFract="0.37729568"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34512"
                           xFract="0.75179147"
                           y3="4.20211"
                           yFract="0.49788033"
                           z3="4.20987"
                           zFract="0.1894631"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.14059"
                           xFract="0.25362441"
                           y3="2.12295"
                           yFract="0.25153436"
                           z3="6.3356"
                           zFract="0.28513051"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09214"
                           xFract="0.24788389"
                           y3="0.0125"
                           yFract="0.00148104"
                           z3="4.20413"
                           zFract="0.18920477"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.13528"
                           xFract="0.25299526"
                           y3="6.34492"
                           yFract="0.75176777"
                           z3="6.35228"
                           zFract="0.28588119"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12001"
                           xFract="0.25118602"
                           y3="4.21352"
                           yFract="0.49923223"
                           z3="8.39115"
                           zFract="0.37763951"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.4288"
                           xFract="0.99867299"
                           y3="6.31352"
                           yFract="0.74804739"
                           z3="4.15777"
                           zFract="0.18711836"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43289"
                           xFract="0.99915758"
                           y3="4.25026"
                           yFract="0.50358531"
                           z3="6.32674"
                           zFract="0.28473177"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.02242"
                           xFract="0.0026564"
                           y3="2.21639"
                           yFract="0.26260545"
                           z3="8.39445"
                           zFract="0.37778803"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26818"
                           xFract="0.74267536"
                           y3="2.15782"
                           yFract="0.25566588"
                           z3="6.35759"
                           zFract="0.28612016"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00202"
                           xFract="0.00023934"
                           y3="2.13965"
                           yFract="0.25351303"
                           z3="4.2027"
                           zFract="0.18914041"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.18737"
                           xFract="0.49613389"
                           y3="8.42421"
                           yFract="0.99812915"
                           z3="6.30038"
                           zFract="0.28354545"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.17477"
                           xFract="0.25767417"
                           y3="0.00611"
                           yFract="0.00072393"
                           z3="8.41031"
                           zFract="0.3785018"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.24641"
                           xFract="0.74009597"
                           y3="4.21658"
                           yFract="0.49959479"
                           z3="8.6169"
                           zFract="0.38779928"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20955"
                           xFract="0.49876185"
                           y3="2.13247"
                           yFract="0.25266232"
                           z3="4.20004"
                           zFract="0.1890207"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2146"
                           xFract="0.49936019"
                           y3="6.28306"
                           yFract="0.74443839"
                           z3="8.60606"
                           zFract="0.38731143"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20042"
                           xFract="0.49768009"
                           y3="2.18324"
                           yFract="0.25867773"
                           z3="8.59154"
                           zFract="0.38665797"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12447"
                           xFract="0.25171445"
                           y3="4.19071"
                           yFract="0.49652962"
                           z3="4.21434"
                           zFract="0.18966427"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27398"
                           xFract="0.74336256"
                           y3="6.28676"
                           yFract="0.74487678"
                           z3="6.39805"
                           zFract="0.28794104"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23317"
                           xFract="0.50156043"
                           y3="6.30174"
                           yFract="0.74665166"
                           z3="4.19033"
                           zFract="0.18858371"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.26959"
                           xFract="0.74284242"
                           y3="0.02467"
                           yFract="0.00292299"
                           z3="4.16276"
                           zFract="0.18734293"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.1470"
                           xFract="0.72831754"
                           y3="0.00372"
                           yFract="0.00044076"
                           z3="8.42277"
                           zFract="0.37906256"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.41039"
                           xFract="0.99649171"
                           y3="0.0163"
                           yFract="0.00193128"
                           z3="6.1445"
                           zFract="0.27653015"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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="8.4316"
                           xFract="0.99900474"
                           y3="2.10445"
                           yFract="0.24934242"
                           z3="6.34991"
                           zFract="0.28577453"/>
                     <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="2.06138"
                           xFract="0.24423934"
                           y3="0.01435"
                           yFract="0.00170024"
                           z3="6.34335"
                           zFract="0.2854793"/>
                     <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="0.06065"
                           xFract="0.00718602"
                           y3="8.41589"
                           yFract="0.99714336"
                           z3="4.09611"
                           zFract="0.18434338"/>
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                           id="a48"
                           x3="0.11109"
                           xFract="0.01316232"
                           y3="0.08913"
                           yFract="0.01056043"
                           z3="8.86429"
                           zFract="0.39893294"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23636967"
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                           yFract="0.2431872"
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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.15">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="8.39221"
                           xFract="0.99433768"
                           y3="-0.06567"
                           yFract="-0.00778081"
                           z3="9.76848"
                           zFract="0.43962556"/>
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                           x3="4.22999"
                           xFract="0.50118365"
                           y3="4.23098"
                           yFract="0.50130095"
                           z3="6.34844"
                           zFract="0.28570837"/>
                     <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="a4"
                           x3="8.43029"
                           xFract="0.99884953"
                           y3="6.2192"
                           yFract="0.73687204"
                           z3="8.38548"
                           zFract="0.37738434"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35096"
                           xFract="0.75248341"
                           y3="4.20419"
                           yFract="0.49812678"
                           z3="4.20733"
                           zFract="0.18934878"/>
                     <atom elementType="Ni"
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                           x3="2.13909"
                           xFract="0.25344668"
                           y3="2.12164"
                           yFract="0.25137915"
                           z3="6.33374"
                           zFract="0.2850468"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09535"
                           xFract="0.24826422"
                           y3="0.01165"
                           yFract="0.00138033"
                           z3="4.2088"
                           zFract="0.18941494"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12813"
                           xFract="0.2521481"
                           y3="6.34173"
                           yFract="0.75138981"
                           z3="6.34477"
                           zFract="0.2855432"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13006"
                           xFract="0.25237678"
                           y3="4.21289"
                           yFract="0.49915758"
                           z3="8.39397"
                           zFract="0.37776643"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42901"
                           xFract="0.99869787"
                           y3="6.31519"
                           yFract="0.74824526"
                           z3="4.16665"
                           zFract="0.187518"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43182"
                           xFract="0.99903081"
                           y3="4.25161"
                           yFract="0.50374526"
                           z3="6.32381"
                           zFract="0.28459991"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0169"
                           xFract="0.00200237"
                           y3="2.22117"
                           yFract="0.2631718"
                           z3="8.39204"
                           zFract="0.37767957"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26793"
                           xFract="0.74264573"
                           y3="2.15893"
                           yFract="0.25579739"
                           z3="6.35263"
                           zFract="0.28589694"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00086"
                           xFract="0.0001019"
                           y3="2.13615"
                           yFract="0.25309834"
                           z3="4.21304"
                           zFract="0.18960576"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19116"
                           xFract="0.49658294"
                           y3="8.4244"
                           yFract="0.99815166"
                           z3="6.30021"
                           zFract="0.2835378"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.19154"
                           xFract="0.25966114"
                           y3="0.0003"
                           yFract="0.00003555"
                           z3="8.40495"
                           zFract="0.37826058"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.25405"
                           xFract="0.74100118"
                           y3="4.2168"
                           yFract="0.49962085"
                           z3="8.61272"
                           zFract="0.38761116"/>
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                           id="a24"
                           x3="4.21111"
                           xFract="0.49894668"
                           y3="2.12872"
                           yFract="0.25221801"
                           z3="4.19816"
                           zFract="0.18893609"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="4.21943"
                           xFract="0.49993246"
                           y3="6.27597"
                           yFract="0.74359834"
                           z3="8.60335"
                           zFract="0.38718947"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="4.20335"
                           xFract="0.49802725"
                           y3="2.18022"
                           yFract="0.25831991"
                           z3="8.58894"
                           zFract="0.38654095"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12182"
                           xFract="0.25140047"
                           y3="4.19198"
                           yFract="0.49668009"
                           z3="4.21062"
                           zFract="0.18949685"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="6.27485"
                           xFract="0.74346564"
                           y3="6.28761"
                           yFract="0.74497749"
                           z3="6.39218"
                           zFract="0.28767687"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23561"
                           xFract="0.50184953"
                           y3="6.30692"
                           yFract="0.7472654"
                           z3="4.18967"
                           zFract="0.18855401"/>
                     <atom elementType="Zn"
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                           x3="6.27585"
                           xFract="0.74358412"
                           y3="0.02414"
                           yFract="0.00286019"
                           z3="4.16903"
                           zFract="0.18762511"/>
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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="a36"
                           x3="6.16029"
                           xFract="0.72989218"
                           y3="-0.00135"
                           yFract="-0.00015995"
                           z3="8.42516"
                           zFract="0.37917012"/>
                     <atom elementType="Zn"
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                           xFract="0.99653555"
                           y3="0.0151"
                           yFract="0.0017891"
                           z3="6.17093"
                           zFract="0.27771962"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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="8.42836"
                           xFract="0.99862085"
                           y3="2.10892"
                           yFract="0.24987204"
                           z3="6.35178"
                           zFract="0.28585869"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24549052"
                           y3="0.0143"
                           yFract="0.00169431"
                           z3="6.35542"
                           zFract="0.2860225"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.06028"
                           xFract="0.00714218"
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                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" 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.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.38635"
                           xFract="0.99364336"
                           y3="-0.07488"
                           yFract="-0.00887204"
                           z3="9.80559"
                           zFract="0.44129568"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2299"
                           xFract="0.50117299"
                           y3="4.23037"
                           yFract="0.50122867"
                           z3="6.34923"
                           zFract="0.28574392"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.42893"
                           xFract="0.99868839"
                           y3="6.21687"
                           yFract="0.73659597"
                           z3="8.39384"
                           zFract="0.37776058"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3570"
                           xFract="0.75319905"
                           y3="4.20428"
                           yFract="0.49813744"
                           z3="4.20746"
                           zFract="0.18935464"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.14331"
                           xFract="0.25394668"
                           y3="2.12627"
                           yFract="0.25192773"
                           z3="6.33089"
                           zFract="0.28491854"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09569"
                           xFract="0.2483045"
                           y3="0.00984"
                           yFract="0.00116588"
                           z3="4.20398"
                           zFract="0.18919802"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12074"
                           xFract="0.25127251"
                           y3="6.33992"
                           yFract="0.75117536"
                           z3="6.34016"
                           zFract="0.28533573"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12532"
                           xFract="0.25181517"
                           y3="4.21554"
                           yFract="0.49947156"
                           z3="8.39278"
                           zFract="0.37771287"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42782"
                           xFract="0.99855687"
                           y3="6.31559"
                           yFract="0.74829265"
                           z3="4.16859"
                           zFract="0.18760531"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43178"
                           xFract="0.99902607"
                           y3="4.25233"
                           yFract="0.50383057"
                           z3="6.33189"
                           zFract="0.28496355"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01517"
                           xFract="0.00179739"
                           y3="2.21483"
                           yFract="0.26242062"
                           z3="8.39756"
                           zFract="0.37792799"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26797"
                           xFract="0.74265047"
                           y3="2.15887"
                           yFract="0.25579028"
                           z3="6.3513"
                           zFract="0.28583708"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.0015"
                           xFract="-0.00017773"
                           y3="2.13702"
                           yFract="0.25320142"
                           z3="4.2075"
                           zFract="0.18935644"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.18789"
                           xFract="0.4961955"
                           y3="8.42448"
                           yFract="0.99816114"
                           z3="6.30871"
                           zFract="0.28392034"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.19204"
                           xFract="0.25972038"
                           y3="0.0005"
                           yFract="0.00005924"
                           z3="8.40651"
                           zFract="0.37833078"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.2578"
                           xFract="0.7414455"
                           y3="4.21936"
                           yFract="0.49992417"
                           z3="8.61344"
                           zFract="0.38764356"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21039"
                           xFract="0.49886137"
                           y3="2.12853"
                           yFract="0.2521955"
                           z3="4.19903"
                           zFract="0.18897525"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21831"
                           xFract="0.49979976"
                           y3="6.28377"
                           yFract="0.74452251"
                           z3="8.60486"
                           zFract="0.38725743"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20479"
                           xFract="0.49819787"
                           y3="2.1726"
                           yFract="0.25741706"
                           z3="8.59066"
                           zFract="0.38661836"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1232"
                           xFract="0.25156398"
                           y3="4.1928"
                           yFract="0.49677725"
                           z3="4.21615"
                           zFract="0.18974572"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27606"
                           xFract="0.743609"
                           y3="6.28752"
                           yFract="0.74496682"
                           z3="6.39492"
                           zFract="0.28780018"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23474"
                           xFract="0.50174645"
                           y3="6.30595"
                           yFract="0.74715047"
                           z3="4.18969"
                           zFract="0.18855491"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.27365"
                           xFract="0.74332346"
                           y3="0.02285"
                           yFract="0.00270735"
                           z3="4.16876"
                           zFract="0.18761296"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.16207"
                           xFract="0.73010308"
                           y3="0.00096"
                           yFract="0.00011374"
                           z3="8.43128"
                           zFract="0.37944554"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.40644"
                           xFract="0.9960237"
                           y3="0.01497"
                           yFract="0.0017737"
                           z3="6.15897"
                           zFract="0.27718137"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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="8.43172"
                           xFract="0.99901896"
                           y3="2.10036"
                           yFract="0.24885782"
                           z3="6.3599"
                           zFract="0.28622412"/>
                     <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="2.0659"
                           xFract="0.24477488"
                           y3="0.01662"
                           yFract="0.00196919"
                           z3="6.36063"
                           zFract="0.28625698"/>
                     <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="0.0612"
                           xFract="0.00725118"
                           y3="8.41964"
                           yFract="0.99758768"
                           z3="4.11037"
                           zFract="0.18498515"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10486"
                           xFract="0.01242417"
                           y3="0.08258"
                           yFract="0.00978436"
                           z3="8.85968"
                           zFract="0.39872547"/>
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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="0.23654502"
                           y3="2.05283"
                           yFract="0.2432263"
                           z3="4.20675"
                           zFract="0.18932268"/>
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                           xFract="0.25034005"
                           y3="2.11169"
                           yFract="0.25020024"
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                           zFract="0.3815477"/>
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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="0.49693602"
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                           yFract="0.24889336"
                           z3="6.20781"
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                           xFract="0.7500"
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                           yFract="0.0000"
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                           xFract="0.2500"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
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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="0.99259953"
                           y3="-0.0887"
                           yFract="-0.01050948"
                           z3="9.86125"
                           zFract="0.44380063"/>
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                           xFract="0.50115758"
                           y3="4.22946"
                           yFract="0.50112085"
                           z3="6.3504"
                           zFract="0.28579658"/>
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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="a4"
                           x3="8.42689"
                           xFract="0.99844668"
                           y3="6.21338"
                           yFract="0.73618246"
                           z3="8.40638"
                           zFract="0.37832493"/>
                     <atom elementType="Ni"
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                           x3="6.36607"
                           xFract="0.7542737"
                           y3="4.20442"
                           yFract="0.49815403"
                           z3="4.20764"
                           zFract="0.18936274"/>
                     <atom elementType="Ni"
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                           x3="2.14963"
                           xFract="0.2546955"
                           y3="2.13322"
                           yFract="0.25275118"
                           z3="6.32663"
                           zFract="0.28472682"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09621"
                           xFract="0.24836611"
                           y3="0.00712"
                           yFract="0.0008436"
                           z3="4.19676"
                           zFract="0.18887309"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10964"
                           xFract="0.24995735"
                           y3="6.3372"
                           yFract="0.75085308"
                           z3="6.33323"
                           zFract="0.28502385"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1182"
                           xFract="0.25097156"
                           y3="4.21952"
                           yFract="0.49994313"
                           z3="8.39099"
                           zFract="0.37763231"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42604"
                           xFract="0.99834597"
                           y3="6.3162"
                           yFract="0.74836493"
                           z3="4.1715"
                           zFract="0.18773627"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43173"
                           xFract="0.99902014"
                           y3="4.25341"
                           yFract="0.50395853"
                           z3="6.3440"
                           zFract="0.28550855"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           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="0.01257"
                           xFract="0.00148934"
                           y3="2.20531"
                           yFract="0.26129265"
                           z3="8.40583"
                           zFract="0.37830018"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26803"
                           xFract="0.74265758"
                           y3="2.15879"
                           yFract="0.25578081"
                           z3="6.34931"
                           zFract="0.28574752"/>
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                           id="a19"
                           x3="-0.00503"
                           xFract="-0.00059597"
                           y3="2.13832"
                           yFract="0.25335545"
                           z3="4.1992"
                           zFract="0.1889829"/>
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                           x3="4.18297"
                           xFract="0.49561256"
                           y3="8.4246"
                           yFract="0.99817536"
                           z3="6.32146"
                           zFract="0.28449415"/>
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                           xFract="0.25980924"
                           y3="0.0008"
                           yFract="0.00009479"
                           z3="8.40884"
                           zFract="0.37843564"/>
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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="0.74211256"
                           y3="4.2232"
                           yFract="0.50037915"
                           z3="8.61453"
                           zFract="0.38769262"/>
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                           xFract="0.4987346"
                           y3="2.12825"
                           yFract="0.25216232"
                           z3="4.20035"
                           zFract="0.18903465"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21662"
                           xFract="0.49959953"
                           y3="6.29547"
                           yFract="0.74590877"
                           z3="8.60712"
                           zFract="0.38735914"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.20696"
                           xFract="0.49845498"
                           y3="2.16117"
                           yFract="0.2560628"
                           z3="8.59323"
                           zFract="0.38673402"/>
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                           id="a29"
                           x3="2.12529"
                           xFract="0.25181161"
                           y3="4.19403"
                           yFract="0.49692299"
                           z3="4.22445"
                           zFract="0.19011926"/>
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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="6.27786"
                           xFract="0.74382227"
                           y3="6.28739"
                           yFract="0.74495142"
                           z3="6.39903"
                           zFract="0.28798515"/>
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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="4.23344"
                           xFract="0.50159242"
                           y3="6.3045"
                           yFract="0.74697867"
                           z3="4.18971"
                           zFract="0.18855581"/>
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                           xFract="0.74293246"
                           y3="0.0209"
                           yFract="0.0024763"
                           z3="4.16836"
                           zFract="0.18759496"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73042062"
                           y3="0.00444"
                           yFract="0.00052607"
                           z3="8.44046"
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                           xFract="0.99525711"
                           y3="0.01478"
                           yFract="0.00175118"
                           z3="6.14102"
                           zFract="0.27637354"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
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                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a45" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a23 a81" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a57" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" 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="8.38012"
                           xFract="0.99290521"
                           y3="-0.08497"
                           yFract="-0.01006754"
                           z3="9.85481"
                           zFract="0.4435108"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23075"
                           xFract="0.5012737"
                           y3="4.23034"
                           yFract="0.50122512"
                           z3="6.35277"
                           zFract="0.28590324"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.42839"
                           xFract="0.99862441"
                           y3="6.21622"
                           yFract="0.73651896"
                           z3="8.40283"
                           zFract="0.37816517"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3595"
                           xFract="0.75349526"
                           y3="4.20548"
                           yFract="0.49827962"
                           z3="4.20779"
                           zFract="0.18936949"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.14626"
                           xFract="0.25429621"
                           y3="2.12913"
                           yFract="0.25226659"
                           z3="6.32776"
                           zFract="0.28477768"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09727"
                           xFract="0.24849171"
                           y3="0.00859"
                           yFract="0.00101777"
                           z3="4.20161"
                           zFract="0.18909136"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11703"
                           xFract="0.25083294"
                           y3="6.3396"
                           yFract="0.75113744"
                           z3="6.33426"
                           zFract="0.28507021"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12499"
                           xFract="0.25177607"
                           y3="4.21817"
                           yFract="0.49978318"
                           z3="8.39237"
                           zFract="0.37769442"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42592"
                           xFract="0.99833175"
                           y3="6.31583"
                           yFract="0.74832109"
                           z3="4.17216"
                           zFract="0.18776598"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43072"
                           xFract="0.99890047"
                           y3="4.25249"
                           yFract="0.50384953"
                           z3="6.3372"
                           zFract="0.28520252"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01308"
                           xFract="0.00154976"
                           y3="2.20598"
                           yFract="0.26137204"
                           z3="8.40628"
                           zFract="0.37832043"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26856"
                           xFract="0.74272038"
                           y3="2.15864"
                           yFract="0.25576303"
                           z3="6.34861"
                           zFract="0.28571602"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00285"
                           xFract="-0.00033768"
                           y3="2.13746"
                           yFract="0.25325355"
                           z3="4.20517"
                           zFract="0.18925158"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.18353"
                           xFract="0.49567891"
                           y3="8.42383"
                           yFract="0.99808412"
                           z3="6.31649"
                           zFract="0.28427048"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.18771"
                           xFract="0.25920735"
                           y3="-0.00007"
                           yFract="-0.00000829"
                           z3="8.4094"
                           zFract="0.37846085"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.26311"
                           xFract="0.74207464"
                           y3="4.22247"
                           yFract="0.50029265"
                           z3="8.6125"
                           zFract="0.38760126"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21023"
                           xFract="0.49884242"
                           y3="2.12708"
                           yFract="0.2520237"
                           z3="4.19956"
                           zFract="0.1889991"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21668"
                           xFract="0.49960664"
                           y3="6.28989"
                           yFract="0.74524763"
                           z3="8.6050"
                           zFract="0.38726373"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20657"
                           xFract="0.49840877"
                           y3="2.16438"
                           yFract="0.25644313"
                           z3="8.59163"
                           zFract="0.38666202"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12438"
                           xFract="0.25170379"
                           y3="4.1939"
                           yFract="0.49690758"
                           z3="4.22093"
                           zFract="0.18996085"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27733"
                           xFract="0.74375948"
                           y3="6.28789"
                           yFract="0.74501066"
                           z3="6.39649"
                           zFract="0.28787084"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23486"
                           xFract="0.50176066"
                           y3="6.30578"
                           yFract="0.74713033"
                           z3="4.19068"
                           zFract="0.18859946"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.27107"
                           xFract="0.74301777"
                           y3="0.02108"
                           yFract="0.00249763"
                           z3="4.17002"
                           zFract="0.18766967"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.16464"
                           xFract="0.73040758"
                           y3="0.0022"
                           yFract="0.00026066"
                           z3="8.43884"
                           zFract="0.37978578"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.40262"
                           xFract="0.99557109"
                           y3="0.01589"
                           yFract="0.0018827"
                           z3="6.15323"
                           zFract="0.27692304"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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="8.43427"
                           xFract="0.99932109"
                           y3="2.09319"
                           yFract="0.24800829"
                           z3="6.36835"
                           zFract="0.28660441"/>
                     <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="2.0612"
                           xFract="0.24421801"
                           y3="0.01916"
                           yFract="0.00227014"
                           z3="6.36838"
                           zFract="0.28660576"/>
                     <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="0.06216"
                           xFract="0.00736493"
                           y3="8.42123"
                           yFract="0.99777607"
                           z3="4.10887"
                           zFract="0.18491764"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12114"
                           xFract="0.01435308"
                           y3="0.08764"
                           yFract="0.01038389"
                           z3="8.90203"
                           zFract="0.40063141"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23655095"
                           y3="2.05678"
                           yFract="0.24369431"
                           z3="4.20495"
                           zFract="0.18924167"/>
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                           xFract="0.25091469"
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                           yFract="0.25109479"
                           z3="8.47075"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.4970154"
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                           yFract="0.2490628"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74929147"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.48964929"
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                           xFract="0.49320142"
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                           yFract="0.98887322"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.76412796"
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                           yFract="0.24823934"
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                           xFract="0.75290047"
                           y3="2.10225"
                           yFract="0.24908175"
                           z3="8.47397"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.01704621"
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                           yFract="0.75595379"
                           z3="6.33922"
                           zFract="0.28529343"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.11802"
                           xFract="0.25095024"
                           y3="4.21033"
                           yFract="0.49885427"
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                           zFract="0.28463681"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.98871209"
                           y3="4.24102"
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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.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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                           xFract="0.99284479"
                           y3="-0.08583"
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                           z3="9.85993"
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                           y3="4.2304"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.99863033"
                           y3="6.21637"
                           yFract="0.73653673"
                           z3="8.40357"
                           zFract="0.37819847"/>
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                           x3="6.35927"
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                           y3="4.2057"
                           yFract="0.49830569"
                           z3="4.20784"
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                           xFract="0.2543045"
                           y3="2.12914"
                           yFract="0.25226777"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.09753"
                           xFract="0.24852251"
                           y3="0.00856"
                           yFract="0.00101422"
                           z3="4.20172"
                           zFract="0.18909631"/>
                     <atom elementType="Ni"
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                           xFract="0.2508519"
                           y3="6.33975"
                           yFract="0.75115521"
                           z3="6.33366"
                           zFract="0.2850432"/>
                     <atom elementType="Ni"
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                           xFract="0.25183531"
                           y3="4.21837"
                           yFract="0.49980687"
                           z3="8.39244"
                           zFract="0.37769757"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42569"
                           xFract="0.9983045"
                           y3="6.31582"
                           yFract="0.74831991"
                           z3="4.17263"
                           zFract="0.18778713"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.25244"
                           yFract="0.5038436"
                           z3="6.33727"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           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"
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                           xFract="0.00152607"
                           y3="2.20502"
                           yFract="0.26125829"
                           z3="8.40731"
                           zFract="0.37836679"/>
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                           x3="6.26867"
                           xFract="0.74273341"
                           y3="2.1586"
                           yFract="0.25575829"
                           z3="6.34825"
                           zFract="0.28569982"/>
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                           y3="2.13744"
                           yFract="0.25325118"
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                           zFract="0.18926058"/>
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                           xFract="0.49562441"
                           y3="8.42369"
                           yFract="0.99806754"
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                           zFract="0.28429253"/>
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                           y3="-0.00021"
                           yFract="-0.00002488"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           y3="4.22277"
                           yFract="0.5003282"
                           z3="8.61223"
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                           xFract="0.49884834"
                           y3="2.12683"
                           yFract="0.25199408"
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.49958531"
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                           yFract="0.74527844"
                           z3="8.60485"
                           zFract="0.38725698"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49842891"
                           y3="2.1637"
                           yFract="0.25636256"
                           z3="8.59162"
                           zFract="0.38666157"/>
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                           xFract="0.2517109"
                           y3="4.19402"
                           yFract="0.4969218"
                           z3="4.2212"
                           zFract="0.189973"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74377133"
                           y3="6.28797"
                           yFract="0.74502014"
                           z3="6.39647"
                           zFract="0.28786994"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.50177488"
                           y3="6.30586"
                           yFract="0.74713981"
                           z3="4.19087"
                           zFract="0.18860801"/>
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                           xFract="0.74299052"
                           y3="0.02089"
                           yFract="0.00247512"
                           z3="4.17029"
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                           xFract="0.2500"
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                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="0.00216"
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                           z3="8.43958"
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                     <bond atomRefs2="a23 a78" order="S"/>
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                     <bond atomRefs2="a25 a80" order="S"/>
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                     <bond atomRefs2="a25 a74" order="S"/>
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                     <bond atomRefs2="a30 a69" order="S"/>
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                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
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                     <bond atomRefs2="a41 a79" order="S"/>
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                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.37967"
                           xFract="0.9928519"
                           y3="-0.08959"
                           yFract="-0.01061493"
                           z3="9.88994"
                           zFract="0.44509181"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23304"
                           xFract="0.50154502"
                           y3="4.23123"
                           yFract="0.50133057"
                           z3="6.35995"
                           zFract="0.28622637"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.42948"
                           xFract="0.99875355"
                           y3="6.21951"
                           yFract="0.73690877"
                           z3="8.40975"
                           zFract="0.3784766"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35517"
                           xFract="0.75298223"
                           y3="4.20803"
                           yFract="0.49858175"
                           z3="4.20862"
                           zFract="0.18940684"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.14607"
                           xFract="0.2542737"
                           y3="2.12812"
                           yFract="0.25214692"
                           z3="6.32529"
                           zFract="0.28466652"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09962"
                           xFract="0.24877014"
                           y3="0.00898"
                           yFract="0.00106398"
                           z3="4.20443"
                           zFract="0.18921827"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12028"
                           xFract="0.25121801"
                           y3="6.34166"
                           yFract="0.75138152"
                           z3="6.32854"
                           zFract="0.28481278"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13126"
                           xFract="0.25251896"
                           y3="4.22012"
                           yFract="0.50001422"
                           z3="8.39329"
                           zFract="0.37773582"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.4235"
                           xFract="0.99804502"
                           y3="6.31555"
                           yFract="0.74828791"
                           z3="4.17731"
                           zFract="0.18799775"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.42843"
                           xFract="0.99862915"
                           y3="4.2514"
                           yFract="0.50372038"
                           z3="6.33641"
                           zFract="0.28516697"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01115"
                           xFract="0.00132109"
                           y3="2.19691"
                           yFract="0.26029739"
                           z3="8.41815"
                           zFract="0.37885464"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26975"
                           xFract="0.74286137"
                           y3="2.15798"
                           yFract="0.25568483"
                           z3="6.34463"
                           zFract="0.2855369"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00192"
                           xFract="-0.00022749"
                           y3="2.13698"
                           yFract="0.25319668"
                           z3="4.20933"
                           zFract="0.18943879"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.17861"
                           xFract="0.49509597"
                           y3="8.42231"
                           yFract="0.99790403"
                           z3="6.32068"
                           zFract="0.28445905"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.17692"
                           xFract="0.25792891"
                           y3="-0.00193"
                           yFract="-0.00022867"
                           z3="8.41449"
                           zFract="0.37868992"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.26957"
                           xFract="0.74284005"
                           y3="4.22577"
                           yFract="0.50068365"
                           z3="8.60847"
                           zFract="0.38741989"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21116"
                           xFract="0.49895261"
                           y3="2.12407"
                           yFract="0.25166706"
                           z3="4.19942"
                           zFract="0.1889928"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21459"
                           xFract="0.499359"
                           y3="6.29153"
                           yFract="0.74544194"
                           z3="8.60246"
                           zFract="0.38714941"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20844"
                           xFract="0.49863033"
                           y3="2.15793"
                           yFract="0.25567891"
                           z3="8.59065"
                           zFract="0.38661791"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12477"
                           xFract="0.25175"
                           y3="4.19505"
                           yFract="0.49704384"
                           z3="4.22261"
                           zFract="0.19003645"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27833"
                           xFract="0.74387796"
                           y3="6.28911"
                           yFract="0.74515521"
                           z3="6.39571"
                           zFract="0.28783573"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23672"
                           xFract="0.50198104"
                           y3="6.30688"
                           yFract="0.74726066"
                           z3="4.19301"
                           zFract="0.18870432"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.26853"
                           xFract="0.74271682"
                           y3="0.01924"
                           yFract="0.00227962"
                           z3="4.17357"
                           zFract="0.18782943"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.1673"
                           xFract="0.73072275"
                           y3="0.00085"
                           yFract="0.00010071"
                           z3="8.44671"
                           zFract="0.38013996"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.40079"
                           xFract="0.99535427"
                           y3="0.01782"
                           yFract="0.00211137"
                           z3="6.16088"
                           zFract="0.27726733"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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="8.43416"
                           xFract="0.99930806"
                           y3="2.09079"
                           yFract="0.24772393"
                           z3="6.37502"
                           zFract="0.28690459"/>
                     <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="2.05989"
                           xFract="0.2440628"
                           y3="0.02109"
                           yFract="0.00249882"
                           z3="6.37802"
                           zFract="0.2870396"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.06297"
                           xFract="0.0074609"
                           y3="8.42442"
                           yFract="0.99815403"
                           z3="4.11031"
                           zFract="0.18498245"/>
                     <atom elementType="O"
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                           x3="0.13167"
                           xFract="0.01560071"
                           y3="0.08715"
                           yFract="0.01032583"
                           z3="8.94765"
                           zFract="0.40268452"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23634123"
                           y3="2.05964"
                           yFract="0.24403318"
                           z3="4.2026"
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                           xFract="0.25165403"
                           y3="2.12948"
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                           z3="8.46235"
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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="0.49727725"
                           y3="2.10247"
                           yFract="0.24910782"
                           z3="6.20829"
                           zFract="0.27940099"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74818839"
                           y3="0.01619"
                           yFract="0.00191825"
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                           zFract="0.28537624"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.48874289"
                           y3="0.0164"
                           yFract="0.00194313"
                           z3="4.21569"
                           zFract="0.18972502"/>
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                           xFract="0.49324408"
                           y3="8.34627"
                           yFract="0.98889455"
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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="6.45018"
                           xFract="0.76423934"
                           y3="2.09911"
                           yFract="0.24870972"
                           z3="4.26467"
                           zFract="0.19192934"/>
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                           x3="6.34913"
                           xFract="0.75226659"
                           y3="2.09061"
                           yFract="0.24770261"
                           z3="8.47168"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
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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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                           yFract="0.74828199"
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                           yFract="0.49706872"
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                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a38 a62" order="S"/>
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                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a59" 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.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="8.38043"
                           xFract="0.99294194"
                           y3="-0.09057"
                           yFract="-0.01073104"
                           z3="9.90159"
                           zFract="0.44561611"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23379"
                           xFract="0.50163389"
                           y3="4.23145"
                           yFract="0.50135664"
                           z3="6.36207"
                           zFract="0.28632178"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.42977"
                           xFract="0.99878791"
                           y3="6.2216"
                           yFract="0.7371564"
                           z3="8.41145"
                           zFract="0.37855311"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35415"
                           xFract="0.75286137"
                           y3="4.20853"
                           yFract="0.498641"
                           z3="4.2092"
                           zFract="0.18943294"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.14596"
                           xFract="0.25426066"
                           y3="2.12785"
                           yFract="0.25211493"
                           z3="6.3248"
                           zFract="0.28464446"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09905"
                           xFract="0.24870261"
                           y3="0.00942"
                           yFract="0.00111611"
                           z3="4.20563"
                           zFract="0.18927228"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12015"
                           xFract="0.25120261"
                           y3="6.34175"
                           yFract="0.75139218"
                           z3="6.32751"
                           zFract="0.28476643"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13208"
                           xFract="0.25261611"
                           y3="4.22084"
                           yFract="0.50009953"
                           z3="8.39343"
                           zFract="0.37774212"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42294"
                           xFract="0.99797867"
                           y3="6.31526"
                           yFract="0.74825355"
                           z3="4.17882"
                           zFract="0.18806571"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.42807"
                           xFract="0.99858649"
                           y3="4.25072"
                           yFract="0.50363981"
                           z3="6.33665"
                           zFract="0.28517777"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01044"
                           xFract="0.00123697"
                           y3="2.19576"
                           yFract="0.26016114"
                           z3="8.42247"
                           zFract="0.37904905"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26985"
                           xFract="0.74287322"
                           y3="2.15749"
                           yFract="0.25562678"
                           z3="6.34373"
                           zFract="0.2854964"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00149"
                           xFract="-0.00017654"
                           y3="2.13675"
                           yFract="0.25316943"
                           z3="4.21108"
                           zFract="0.18951755"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.17718"
                           xFract="0.49492654"
                           y3="8.42212"
                           yFract="0.99788152"
                           z3="6.32198"
                           zFract="0.28451755"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.17443"
                           xFract="0.25763389"
                           y3="-0.00277"
                           yFract="-0.0003282"
                           z3="8.4173"
                           zFract="0.37881638"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.27174"
                           xFract="0.74309716"
                           y3="4.2271"
                           yFract="0.50084123"
                           z3="8.6065"
                           zFract="0.38733123"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21163"
                           xFract="0.49900829"
                           y3="2.12331"
                           yFract="0.25157701"
                           z3="4.19949"
                           zFract="0.18899595"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21397"
                           xFract="0.49928555"
                           y3="6.29243"
                           yFract="0.74554858"
                           z3="8.60125"
                           zFract="0.38709496"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20923"
                           xFract="0.49872393"
                           y3="2.15632"
                           yFract="0.25548815"
                           z3="8.58979"
                           zFract="0.38657921"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12476"
                           xFract="0.25174882"
                           y3="4.19527"
                           yFract="0.49706991"
                           z3="4.22253"
                           zFract="0.19003285"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27858"
                           xFract="0.74390758"
                           y3="6.28976"
                           yFract="0.74523223"
                           z3="6.39558"
                           zFract="0.28782988"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23747"
                           xFract="0.50206991"
                           y3="6.30708"
                           yFract="0.74728436"
                           z3="4.19363"
                           zFract="0.18873222"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.26777"
                           xFract="0.74262678"
                           y3="0.01896"
                           yFract="0.00224645"
                           z3="4.17482"
                           zFract="0.18788569"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.16766"
                           xFract="0.7307654"
                           y3="-0.00003"
                           yFract="-0.00000355"
                           z3="8.44953"
                           zFract="0.38026688"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.4001"
                           xFract="0.99527251"
                           y3="0.01759"
                           yFract="0.00208412"
                           z3="6.1648"
                           zFract="0.27744374"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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="8.43338"
                           xFract="0.99921564"
                           y3="2.09024"
                           yFract="0.24765877"
                           z3="6.37748"
                           zFract="0.2870153"/>
                     <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="2.05896"
                           xFract="0.24395261"
                           y3="0.02142"
                           yFract="0.00253791"
                           z3="6.38118"
                           zFract="0.28718182"/>
                     <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="0.06325"
                           xFract="0.00749408"
                           y3="8.42519"
                           yFract="0.99824526"
                           z3="4.11215"
                           zFract="0.18506526"/>
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                           xFract="0.01601896"
                           y3="0.08704"
                           yFract="0.0103128"
                           z3="8.96355"
                           zFract="0.40340009"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23628555"
                           y3="2.06039"
                           yFract="0.24412204"
                           z3="4.20216"
                           zFract="0.18911611"/>
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                           xFract="0.25186374"
                           y3="2.13271"
                           yFract="0.25269076"
                           z3="8.45977"
                           zFract="0.38072772"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.19771"
                           xFract="0.497359"
                           y3="2.1026"
                           yFract="0.24912322"
                           z3="6.20788"
                           zFract="0.27938254"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74785545"
                           y3="0.01438"
                           yFract="0.00170379"
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                           zFract="0.28538389"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.48848104"
                           y3="0.01616"
                           yFract="0.00191469"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a41 a59" 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.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>
                  </crystal>
                  <atomArray>
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                           x3="8.38712"
                           xFract="0.9937346"
                           y3="-0.08982"
                           yFract="-0.01064218"
                           z3="9.92999"
                           zFract="0.44689424"/>
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                           x3="4.23522"
                           xFract="0.50180332"
                           y3="4.23131"
                           yFract="0.50134005"
                           z3="6.36434"
                           zFract="0.28642394"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.42969"
                           xFract="0.99877844"
                           y3="6.2325"
                           yFract="0.73844787"
                           z3="8.41103"
                           zFract="0.3785342"/>
                     <atom elementType="Ni"
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                           x3="6.35549"
                           xFract="0.75302014"
                           y3="4.20706"
                           yFract="0.49846682"
                           z3="4.21243"
                           zFract="0.18957831"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1457"
                           xFract="0.25422986"
                           y3="2.12798"
                           yFract="0.25213033"
                           z3="6.32598"
                           zFract="0.28469757"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08857"
                           xFract="0.2474609"
                           y3="0.01234"
                           yFract="0.00146209"
                           z3="4.20952"
                           zFract="0.18944734"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11116"
                           xFract="0.25013744"
                           y3="6.33766"
                           yFract="0.75090758"
                           z3="6.33133"
                           zFract="0.28493834"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12466"
                           xFract="0.25173697"
                           y3="4.22286"
                           yFract="0.50033886"
                           z3="8.39254"
                           zFract="0.37770207"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.4235"
                           xFract="0.99804502"
                           y3="6.31335"
                           yFract="0.74802725"
                           z3="4.18049"
                           zFract="0.18814086"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43015"
                           xFract="0.99883294"
                           y3="4.24733"
                           yFract="0.50323815"
                           z3="6.34107"
                           zFract="0.28537669"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           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="0.00853"
                           xFract="0.00101066"
                           y3="2.20601"
                           yFract="0.26137559"
                           z3="8.43374"
                           zFract="0.37955626"/>
                     <atom elementType="Mg"
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                           x3="6.26798"
                           xFract="0.74265166"
                           y3="2.15471"
                           yFract="0.25529739"
                           z3="6.34485"
                           zFract="0.2855468"/>
                     <atom elementType="Mg"
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                           x3="0.00006"
                           xFract="0.00000711"
                           y3="2.13583"
                           yFract="0.25306043"
                           z3="4.21674"
                           zFract="0.18977228"/>
                     <atom elementType="Mg"
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                           x3="4.17565"
                           xFract="0.49474526"
                           y3="8.42396"
                           yFract="0.99809953"
                           z3="6.32426"
                           zFract="0.28462016"/>
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                           x3="2.1772"
                           xFract="0.25796209"
                           y3="-0.00591"
                           yFract="-0.00070024"
                           z3="8.43063"
                           zFract="0.37941629"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.27634"
                           xFract="0.74364218"
                           y3="4.23144"
                           yFract="0.50135545"
                           z3="8.59834"
                           zFract="0.386964"/>
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                           id="a24"
                           x3="4.21368"
                           xFract="0.49925118"
                           y3="2.12347"
                           yFract="0.25159597"
                           z3="4.20042"
                           zFract="0.1890378"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49919787"
                           y3="6.29699"
                           yFract="0.74608886"
                           z3="8.59646"
                           zFract="0.38687939"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="4.21193"
                           xFract="0.49904384"
                           y3="2.15657"
                           yFract="0.25551777"
                           z3="8.58446"
                           zFract="0.38633933"/>
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                           xFract="0.25163626"
                           y3="4.1946"
                           yFract="0.49699052"
                           z3="4.2182"
                           zFract="0.18983798"/>
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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="6.27861"
                           xFract="0.74391114"
                           y3="6.29262"
                           yFract="0.74557109"
                           z3="6.39641"
                           zFract="0.28786724"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50234242"
                           y3="6.30632"
                           yFract="0.74719431"
                           z3="4.19369"
                           zFract="0.18873492"/>
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                           y3="0.02067"
                           yFract="0.00244905"
                           z3="4.1777"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.73043128"
                           y3="-0.00459"
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                           xFract="0.7500"
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                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
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                     <bond atomRefs2="a38 a62" order="S"/>
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                     <bond atomRefs2="a40 a72" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="8.38814"
                           xFract="0.99385545"
                           y3="-0.08986"
                           yFract="-0.01064692"
                           z3="9.93845"
                           zFract="0.44727498"/>
                     <atom elementType="Ni"
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                           x3="4.23504"
                           xFract="0.50178199"
                           y3="4.23143"
                           yFract="0.50135427"
                           z3="6.36454"
                           zFract="0.28643294"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.42907"
                           xFract="0.99870498"
                           y3="6.23384"
                           yFract="0.73860664"
                           z3="8.41162"
                           zFract="0.37856076"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35574"
                           xFract="0.75304976"
                           y3="4.20667"
                           yFract="0.49842062"
                           z3="4.21312"
                           zFract="0.18960936"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.14531"
                           xFract="0.25418365"
                           y3="2.12774"
                           yFract="0.2521019"
                           z3="6.32663"
                           zFract="0.28472682"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08763"
                           xFract="0.24734953"
                           y3="0.01242"
                           yFract="0.00147156"
                           z3="4.21039"
                           zFract="0.1894865"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11086"
                           xFract="0.2501019"
                           y3="6.3372"
                           yFract="0.75085308"
                           z3="6.33139"
                           zFract="0.28494104"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1236"
                           xFract="0.25161137"
                           y3="4.22289"
                           yFract="0.50034242"
                           z3="8.39255"
                           zFract="0.37770252"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42365"
                           xFract="0.9980628"
                           y3="6.31305"
                           yFract="0.74799171"
                           z3="4.18051"
                           zFract="0.18814176"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43033"
                           xFract="0.99885427"
                           y3="4.24635"
                           yFract="0.50312204"
                           z3="6.34269"
                           zFract="0.28544959"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00793"
                           xFract="0.00093957"
                           y3="2.2067"
                           yFract="0.26145735"
                           z3="8.43577"
                           zFract="0.37964761"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.2679"
                           xFract="0.74264218"
                           y3="2.15402"
                           yFract="0.25521564"
                           z3="6.34568"
                           zFract="0.28558416"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00002"
                           xFract="0.00000237"
                           y3="2.1355"
                           yFract="0.25302133"
                           z3="4.21793"
                           zFract="0.18982583"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.17512"
                           xFract="0.49468246"
                           y3="8.42412"
                           yFract="0.99811848"
                           z3="6.32474"
                           zFract="0.28464176"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.17791"
                           xFract="0.25804621"
                           y3="-0.00594"
                           yFract="-0.00070379"
                           z3="8.43331"
                           zFract="0.3795369"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.27683"
                           xFract="0.74370024"
                           y3="4.23235"
                           yFract="0.50146327"
                           z3="8.59679"
                           zFract="0.38689424"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21402"
                           xFract="0.49929147"
                           y3="2.12358"
                           yFract="0.251609"
                           z3="4.20032"
                           zFract="0.1890333"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21334"
                           xFract="0.4992109"
                           y3="6.29741"
                           yFract="0.74613863"
                           z3="8.59561"
                           zFract="0.38684113"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21238"
                           xFract="0.49909716"
                           y3="2.15732"
                           yFract="0.25560664"
                           z3="8.58353"
                           zFract="0.38629748"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12355"
                           xFract="0.25160545"
                           y3="4.1945"
                           yFract="0.49697867"
                           z3="4.2173"
                           zFract="0.18979748"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.2783"
                           xFract="0.74387441"
                           y3="6.29315"
                           yFract="0.74563389"
                           z3="6.39667"
                           zFract="0.28787894"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23994"
                           xFract="0.50236256"
                           y3="6.30631"
                           yFract="0.74719313"
                           z3="4.1937"
                           zFract="0.18873537"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.26672"
                           xFract="0.74250237"
                           y3="0.0210"
                           yFract="0.00248815"
                           z3="4.17802"
                           zFract="0.1880297"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.16447"
                           xFract="0.73038744"
                           y3="-0.00481"
                           yFract="-0.00056991"
                           z3="8.45832"
                           zFract="0.38066247"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.39731"
                           xFract="0.99494194"
                           y3="0.01035"
                           yFract="0.0012263"
                           z3="6.1847"
                           zFract="0.27833933"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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"/>
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                           id="a43"
                           x3="8.42562"
                           xFract="0.99829621"
                           y3="2.09027"
                           yFract="0.24766232"
                           z3="6.38571"
                           zFract="0.28738569"/>
                     <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="2.05233"
                           xFract="0.24316706"
                           y3="0.01972"
                           yFract="0.00233649"
                           z3="6.38879"
                           zFract="0.2875243"/>
                     <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="0.0637"
                           xFract="0.00754739"
                           y3="8.42425"
                           yFract="0.99813389"
                           z3="4.12727"
                           zFract="0.18574572"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14682"
                           xFract="0.01739573"
                           y3="0.08973"
                           yFract="0.01063152"
                           z3="8.99878"
                           zFract="0.4049856"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="1.99422"
                           xFract="0.23628199"
                           y3="2.06042"
                           yFract="0.24412559"
                           z3="4.2042"
                           zFract="0.18920792"/>
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                           x3="2.12733"
                           xFract="0.25205332"
                           y3="2.13836"
                           yFract="0.25336019"
                           z3="8.45568"
                           zFract="0.38054365"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
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                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" 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.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.39056"
                           xFract="0.99414218"
                           y3="-0.0888"
                           yFract="-0.01052133"
                           z3="9.94479"
                           zFract="0.44756031"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23438"
                           xFract="0.50170379"
                           y3="4.23164"
                           yFract="0.50137915"
                           z3="6.36455"
                           zFract="0.28643339"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.42792"
                           xFract="0.99856872"
                           y3="6.23468"
                           yFract="0.73870616"
                           z3="8.41302"
                           zFract="0.37862376"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35594"
                           xFract="0.75307346"
                           y3="4.20621"
                           yFract="0.49836611"
                           z3="4.21405"
                           zFract="0.18965122"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.14456"
                           xFract="0.25409479"
                           y3="2.12716"
                           yFract="0.25203318"
                           z3="6.32777"
                           zFract="0.28477813"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08751"
                           xFract="0.24733531"
                           y3="0.01203"
                           yFract="0.00142536"
                           z3="4.21154"
                           zFract="0.18953825"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11158"
                           xFract="0.2501872"
                           y3="6.33702"
                           yFract="0.75083175"
                           z3="6.33091"
                           zFract="0.28491944"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12287"
                           xFract="0.25152488"
                           y3="4.22261"
                           yFract="0.50030924"
                           z3="8.39278"
                           zFract="0.37771287"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42383"
                           xFract="0.99808412"
                           y3="6.31281"
                           yFract="0.74796327"
                           z3="4.18038"
                           zFract="0.18813591"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43026"
                           xFract="0.99884597"
                           y3="4.24498"
                           yFract="0.50295972"
                           z3="6.3453"
                           zFract="0.28556706"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00701"
                           xFract="0.00083057"
                           y3="2.20619"
                           yFract="0.26139692"
                           z3="8.43809"
                           zFract="0.37975203"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26807"
                           xFract="0.74266232"
                           y3="2.15307"
                           yFract="0.25510308"
                           z3="6.34721"
                           zFract="0.28565302"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.0003"
                           xFract="-0.00003555"
                           y3="2.1349"
                           yFract="0.25295024"
                           z3="4.21946"
                           zFract="0.18989469"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.1742"
                           xFract="0.49457346"
                           y3="8.42411"
                           yFract="0.9981173"
                           z3="6.32544"
                           zFract="0.28467327"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.17879"
                           xFract="0.25815047"
                           y3="-0.00545"
                           yFract="-0.00064573"
                           z3="8.43651"
                           zFract="0.37968092"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.27706"
                           xFract="0.74372749"
                           y3="4.23354"
                           yFract="0.50160427"
                           z3="8.59498"
                           zFract="0.38681278"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21432"
                           xFract="0.49932701"
                           y3="2.12375"
                           yFract="0.25162915"
                           z3="4.19994"
                           zFract="0.1890162"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21368"
                           xFract="0.49925118"
                           y3="6.29743"
                           yFract="0.746141"
                           z3="8.59474"
                           zFract="0.38680198"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21283"
                           xFract="0.49915047"
                           y3="2.15889"
                           yFract="0.25579265"
                           z3="8.58257"
                           zFract="0.38625428"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12316"
                           xFract="0.25155924"
                           y3="4.1944"
                           yFract="0.49696682"
                           z3="4.21625"
                           zFract="0.18975023"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27768"
                           xFract="0.74380095"
                           y3="6.29377"
                           yFract="0.74570735"
                           z3="6.39706"
                           zFract="0.28789649"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23993"
                           xFract="0.50236137"
                           y3="6.30642"
                           yFract="0.74720616"
                           z3="4.19374"
                           zFract="0.18873717"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.26687"
                           xFract="0.74252014"
                           y3="0.02135"
                           yFract="0.00252962"
                           z3="4.17818"
                           zFract="0.1880369"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.16412"
                           xFract="0.73034597"
                           y3="-0.00439"
                           yFract="-0.00052014"
                           z3="8.46059"
                           zFract="0.38076463"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.39632"
                           xFract="0.99482464"
                           y3="0.00992"
                           yFract="0.00117536"
                           z3="6.18883"
                           zFract="0.2785252"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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="8.42421"
                           xFract="0.99812915"
                           y3="2.08995"
                           yFract="0.24762441"
                           z3="6.38751"
                           zFract="0.2874667"/>
                     <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="2.05074"
                           xFract="0.24297867"
                           y3="0.01921"
                           yFract="0.00227607"
                           z3="6.39088"
                           zFract="0.28761836"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.06318"
                           xFract="0.00748578"
                           y3="8.42348"
                           yFract="0.99804265"
                           z3="4.12954"
                           zFract="0.18584788"/>
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                           id="a48"
                           x3="0.15031"
                           xFract="0.01780924"
                           y3="0.09142"
                           yFract="0.01083175"
                           z3="9.00324"
                           zFract="0.40518632"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23628318"
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                           yFract="0.24405569"
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                           zFract="0.18925113"/>
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                           yFract="0.24921564"
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                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
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                     <bond atomRefs2="a40 a72" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="8.39663"
                           xFract="0.99486137"
                           y3="-0.08558"
                           yFract="-0.01013981"
                           z3="9.95393"
                           zFract="0.44797165"/>
                     <atom elementType="Ni"
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                           x3="4.23259"
                           xFract="0.50149171"
                           y3="4.23216"
                           yFract="0.50144076"
                           z3="6.36436"
                           zFract="0.28642484"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.42517"
                           xFract="0.99824289"
                           y3="6.23564"
                           yFract="0.73881991"
                           z3="8.41654"
                           zFract="0.37878218"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35624"
                           xFract="0.753109"
                           y3="4.20531"
                           yFract="0.49825948"
                           z3="4.21601"
                           zFract="0.18973942"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.14278"
                           xFract="0.25388389"
                           y3="2.12571"
                           yFract="0.25186137"
                           z3="6.33043"
                           zFract="0.28489784"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08823"
                           xFract="0.24742062"
                           y3="0.01077"
                           yFract="0.00127607"
                           z3="4.21399"
                           zFract="0.18964851"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11408"
                           xFract="0.25048341"
                           y3="6.33703"
                           yFract="0.75083294"
                           z3="6.32936"
                           zFract="0.28484968"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12195"
                           xFract="0.25141588"
                           y3="4.22174"
                           yFract="0.50020616"
                           z3="8.39343"
                           zFract="0.37774212"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42416"
                           xFract="0.99812322"
                           y3="6.31246"
                           yFract="0.7479218"
                           z3="4.17996"
                           zFract="0.18811701"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.42985"
                           xFract="0.99879739"
                           y3="4.24202"
                           yFract="0.502609"
                           z3="6.35124"
                           zFract="0.28583438"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00493"
                           xFract="0.00058412"
                           y3="2.20382"
                           yFract="0.26111611"
                           z3="8.44266"
                           zFract="0.3799577"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26866"
                           xFract="0.74273223"
                           y3="2.15104"
                           yFract="0.25486256"
                           z3="6.35084"
                           zFract="0.28581638"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00123"
                           xFract="-0.00014573"
                           y3="2.13351"
                           yFract="0.25278555"
                           z3="4.22266"
                           zFract="0.1900387"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.17206"
                           xFract="0.49431991"
                           y3="8.42388"
                           yFract="0.99809005"
                           z3="6.32698"
                           zFract="0.28474257"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.18061"
                           xFract="0.25836611"
                           y3="-0.00393"
                           yFract="-0.00046564"
                           z3="8.44296"
                           zFract="0.3799712"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.27717"
                           xFract="0.74374052"
                           y3="4.23602"
                           yFract="0.5018981"
                           z3="8.5914"
                           zFract="0.38665167"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21486"
                           xFract="0.499391"
                           y3="2.12416"
                           yFract="0.25167773"
                           z3="4.19894"
                           zFract="0.1889712"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="4.2146"
                           xFract="0.49936019"
                           y3="6.29699"
                           yFract="0.74608886"
                           z3="8.59312"
                           zFract="0.38672907"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21362"
                           xFract="0.49924408"
                           y3="2.16269"
                           yFract="0.25624289"
                           z3="8.58076"
                           zFract="0.38617282"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12227"
                           xFract="0.25145379"
                           y3="4.19423"
                           yFract="0.49694668"
                           z3="4.21419"
                           zFract="0.18965752"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.2762"
                           xFract="0.74362559"
                           y3="6.2950"
                           yFract="0.74585308"
                           z3="6.39791"
                           zFract="0.28793474"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23968"
                           xFract="0.50233175"
                           y3="6.30679"
                           yFract="0.74725"
                           z3="4.19383"
                           zFract="0.18874122"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.26736"
                           xFract="0.7425782"
                           y3="0.0220"
                           yFract="0.00260664"
                           z3="4.17827"
                           zFract="0.18804095"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="6.1635"
                           xFract="0.73027251"
                           y3="-0.00289"
                           yFract="-0.00034242"
                           z3="8.46544"
                           zFract="0.3809829"/>
                     <atom elementType="Zn"
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                           x3="8.39412"
                           xFract="0.99456398"
                           y3="0.00951"
                           yFract="0.00112678"
                           z3="6.19726"
                           zFract="0.27890459"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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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                           xFract="0.99779502"
                           y3="2.08916"
                           yFract="0.24753081"
                           z3="6.39134"
                           zFract="0.28763906"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24258412"
                           y3="0.01811"
                           yFract="0.00214573"
                           z3="6.39542"
                           zFract="0.28782268"/>
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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="0.00732938"
                           y3="8.4217"
                           yFract="0.99783175"
                           z3="4.1338"
                           zFract="0.1860396"/>
                     <atom elementType="O"
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                           x3="0.15729"
                           xFract="0.01863626"
                           y3="0.09479"
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                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.40112"
                           xFract="0.99539336"
                           y3="-0.08279"
                           yFract="-0.00980924"
                           z3="9.95744"
                           zFract="0.44812961"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2308"
                           xFract="0.50127962"
                           y3="4.23208"
                           yFract="0.50143128"
                           z3="6.36397"
                           zFract="0.28640729"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.4250"
                           xFract="0.99822275"
                           y3="6.23652"
                           yFract="0.73892417"
                           z3="8.41928"
                           zFract="0.37890549"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35611"
                           xFract="0.7530936"
                           y3="4.20533"
                           yFract="0.49826185"
                           z3="4.21736"
                           zFract="0.18980018"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.14189"
                           xFract="0.25377844"
                           y3="2.12457"
                           yFract="0.2517263"
                           z3="6.3322"
                           zFract="0.2849775"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08812"
                           xFract="0.24740758"
                           y3="0.00999"
                           yFract="0.00118365"
                           z3="4.21537"
                           zFract="0.18971062"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11204"
                           xFract="0.25024171"
                           y3="6.33736"
                           yFract="0.75087204"
                           z3="6.32981"
                           zFract="0.28486994"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12277"
                           xFract="0.25151303"
                           y3="4.22164"
                           yFract="0.50019431"
                           z3="8.3940"
                           zFract="0.37776778"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42376"
                           xFract="0.99807583"
                           y3="6.31252"
                           yFract="0.74792891"
                           z3="4.18061"
                           zFract="0.18814626"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.42897"
                           xFract="0.99869313"
                           y3="4.24146"
                           yFract="0.50254265"
                           z3="6.3541"
                           zFract="0.2859631"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00378"
                           xFract="0.00044787"
                           y3="2.20197"
                           yFract="0.26089692"
                           z3="8.4456"
                           zFract="0.38009001"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.2685"
                           xFract="0.74271327"
                           y3="2.15003"
                           yFract="0.25474289"
                           z3="6.35307"
                           zFract="0.28591674"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00152"
                           xFract="-0.00018009"
                           y3="2.13245"
                           yFract="0.25265995"
                           z3="4.22415"
                           zFract="0.19010576"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.1706"
                           xFract="0.49414692"
                           y3="8.4238"
                           yFract="0.99808057"
                           z3="6.3287"
                           zFract="0.28481998"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.18034"
                           xFract="0.25833412"
                           y3="-0.00289"
                           yFract="-0.00034242"
                           z3="8.44652"
                           zFract="0.38013141"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.27679"
                           xFract="0.7436955"
                           y3="4.23769"
                           yFract="0.50209597"
                           z3="8.58987"
                           zFract="0.38658281"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21488"
                           xFract="0.49939336"
                           y3="2.12445"
                           yFract="0.25171209"
                           z3="4.19856"
                           zFract="0.1889541"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21523"
                           xFract="0.49943483"
                           y3="6.29626"
                           yFract="0.74600237"
                           z3="8.59309"
                           zFract="0.38672772"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21367"
                           xFract="0.49925"
                           y3="2.16533"
                           yFract="0.25655569"
                           z3="8.58041"
                           zFract="0.38615707"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12129"
                           xFract="0.25133768"
                           y3="4.19402"
                           yFract="0.4969218"
                           z3="4.21381"
                           zFract="0.18964041"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27562"
                           xFract="0.74355687"
                           y3="6.29557"
                           yFract="0.74592062"
                           z3="6.39853"
                           zFract="0.28796265"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23973"
                           xFract="0.50233768"
                           y3="6.3070"
                           yFract="0.74727488"
                           z3="4.19392"
                           zFract="0.18874527"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.26807"
                           xFract="0.74266232"
                           y3="0.02187"
                           yFract="0.00259123"
                           z3="4.17821"
                           zFract="0.18803825"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.16219"
                           xFract="0.7301173"
                           y3="-0.00167"
                           yFract="-0.00019787"
                           z3="8.46879"
                           zFract="0.38113366"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.39321"
                           xFract="0.99445616"
                           y3="0.00872"
                           yFract="0.00103318"
                           z3="6.20098"
                           zFract="0.27907201"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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="8.42014"
                           xFract="0.99764692"
                           y3="2.08923"
                           yFract="0.2475391"
                           z3="6.39442"
                           zFract="0.28777768"/>
                     <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="2.04586"
                           xFract="0.24240047"
                           y3="0.01774"
                           yFract="0.0021019"
                           z3="6.39852"
                           zFract="0.2879622"/>
                     <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="0.06166"
                           xFract="0.00730569"
                           y3="8.42117"
                           yFract="0.99776896"
                           z3="4.13494"
                           zFract="0.18609091"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16193"
                           xFract="0.01918602"
                           y3="0.09762"
                           yFract="0.01156635"
                           z3="9.02161"
                           zFract="0.40601305"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="1.99384"
                           xFract="0.23623697"
                           y3="2.05678"
                           yFract="0.24369431"
                           z3="4.20874"
                           zFract="0.18941224"/>
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                           xFract="0.2521872"
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                           yFract="0.25351422"
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                           zFract="0.38062376"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49724526"
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                           yFract="0.24928318"
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                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                  <atomArray>
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                           xFract="0.9961955"
                           y3="-0.07818"
                           yFract="-0.00926303"
                           z3="9.95937"
                           zFract="0.44821647"/>
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                           xFract="0.50090284"
                           y3="4.2315"
                           yFract="0.50136256"
                           z3="6.36314"
                           zFract="0.28636994"/>
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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="a4"
                           x3="8.42666"
                           xFract="0.99841943"
                           y3="6.23801"
                           yFract="0.73910071"
                           z3="8.42355"
                           zFract="0.37909766"/>
                     <atom elementType="Ni"
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                           x3="6.35552"
                           xFract="0.7530237"
                           y3="4.20608"
                           yFract="0.49835071"
                           z3="4.21929"
                           zFract="0.18988704"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.14097"
                           xFract="0.25366943"
                           y3="2.12279"
                           yFract="0.2515154"
                           z3="6.33467"
                           zFract="0.28508866"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08728"
                           xFract="0.24730806"
                           y3="0.00898"
                           yFract="0.00106398"
                           z3="4.21701"
                           zFract="0.18978443"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1049"
                           xFract="0.24939573"
                           y3="6.33821"
                           yFract="0.75097275"
                           z3="6.33215"
                           zFract="0.28497525"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12556"
                           xFract="0.2518436"
                           y3="4.22204"
                           yFract="0.50024171"
                           z3="8.39494"
                           zFract="0.37781008"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42248"
                           xFract="0.99792417"
                           y3="6.31296"
                           yFract="0.74798104"
                           z3="4.18257"
                           zFract="0.18823447"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.42702"
                           xFract="0.99846209"
                           y3="4.24233"
                           yFract="0.50264573"
                           z3="6.35683"
                           zFract="0.28608596"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00244"
                           xFract="0.0002891"
                           y3="2.19905"
                           yFract="0.26055095"
                           z3="8.44958"
                           zFract="0.38026913"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26764"
                           xFract="0.74261137"
                           y3="2.14902"
                           yFract="0.25462322"
                           z3="6.35597"
                           zFract="0.28604725"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00157"
                           xFract="-0.00018602"
                           y3="2.13085"
                           yFract="0.25247038"
                           z3="4.22549"
                           zFract="0.19016607"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.1685"
                           xFract="0.4938981"
                           y3="8.42378"
                           yFract="0.9980782"
                           z3="6.3319"
                           zFract="0.284964"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.17824"
                           xFract="0.25808531"
                           y3="-0.00139"
                           yFract="-0.00016469"
                           z3="8.45063"
                           zFract="0.38031638"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.27574"
                           xFract="0.74357109"
                           y3="4.24005"
                           yFract="0.50237559"
                           z3="8.58874"
                           zFract="0.38653195"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21451"
                           xFract="0.49934953"
                           y3="2.12488"
                           yFract="0.25176303"
                           z3="4.19837"
                           zFract="0.18894554"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="4.21612"
                           xFract="0.49954028"
                           y3="6.29472"
                           yFract="0.74581991"
                           z3="8.59426"
                           zFract="0.38678038"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="4.21319"
                           xFract="0.49919313"
                           y3="2.16912"
                           yFract="0.25700474"
                           z3="8.58091"
                           zFract="0.38617957"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11947"
                           xFract="0.25112204"
                           y3="4.19362"
                           yFract="0.49687441"
                           z3="4.21443"
                           zFract="0.18966832"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27531"
                           xFract="0.74352014"
                           y3="6.29608"
                           yFract="0.74598104"
                           z3="6.39945"
                           zFract="0.28800405"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24006"
                           xFract="0.50237678"
                           y3="6.30723"
                           yFract="0.74730213"
                           z3="4.19408"
                           zFract="0.18875248"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.26951"
                           xFract="0.74283294"
                           y3="0.02104"
                           yFract="0.00249289"
                           z3="4.17799"
                           zFract="0.18802835"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.15933"
                           xFract="0.72977844"
                           y3="0.0003"
                           yFract="0.00003555"
                           z3="8.47359"
                           zFract="0.38134968"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.39258"
                           xFract="0.99438152"
                           y3="0.00703"
                           yFract="0.00083294"
                           z3="6.20396"
                           zFract="0.27920612"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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="8.41913"
                           xFract="0.99752725"
                           y3="2.09002"
                           yFract="0.2476327"
                           z3="6.39934"
                           zFract="0.2879991"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" 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="8.40751"
                           xFract="0.99615047"
                           y3="-0.07847"
                           yFract="-0.00929739"
                           z3="9.9606"
                           zFract="0.44827183"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22767"
                           xFract="0.50090877"
                           y3="4.23151"
                           yFract="0.50136374"
                           z3="6.36308"
                           zFract="0.28636724"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.4267"
                           xFract="0.99842417"
                           y3="6.23798"
                           yFract="0.73909716"
                           z3="8.42352"
                           zFract="0.37909631"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35551"
                           xFract="0.75302251"
                           y3="4.20605"
                           yFract="0.49834716"
                           z3="4.21925"
                           zFract="0.18988524"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.14095"
                           xFract="0.25366706"
                           y3="2.12286"
                           yFract="0.2515237"
                           z3="6.33464"
                           zFract="0.28508731"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08727"
                           xFract="0.24730687"
                           y3="0.00902"
                           yFract="0.00106872"
                           z3="4.21692"
                           zFract="0.18978038"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10537"
                           xFract="0.24945142"
                           y3="6.33812"
                           yFract="0.75096209"
                           z3="6.3322"
                           zFract="0.2849775"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12548"
                           xFract="0.25183412"
                           y3="4.22202"
                           yFract="0.50023934"
                           z3="8.39494"
                           zFract="0.37781008"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42248"
                           xFract="0.99792417"
                           y3="6.31292"
                           yFract="0.7479763"
                           z3="4.18254"
                           zFract="0.18823312"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.42701"
                           xFract="0.9984609"
                           y3="4.24234"
                           yFract="0.50264692"
                           z3="6.3567"
                           zFract="0.28608011"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0025"
                           xFract="0.00029621"
                           y3="2.19926"
                           yFract="0.26057583"
                           z3="8.44951"
                           zFract="0.38026598"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26762"
                           xFract="0.742609"
                           y3="2.14906"
                           yFract="0.25462796"
                           z3="6.35588"
                           zFract="0.2860432"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00162"
                           xFract="-0.00019194"
                           y3="2.13093"
                           yFract="0.25247986"
                           z3="4.22544"
                           zFract="0.19016382"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.16858"
                           xFract="0.49390758"
                           y3="8.42372"
                           yFract="0.99807109"
                           z3="6.33186"
                           zFract="0.2849622"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.17837"
                           xFract="0.25810071"
                           y3="-0.00142"
                           yFract="-0.00016825"
                           z3="8.45053"
                           zFract="0.38031188"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.27581"
                           xFract="0.74357938"
                           y3="4.24001"
                           yFract="0.50237085"
                           z3="8.58885"
                           zFract="0.3865369"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21449"
                           xFract="0.49934716"
                           y3="2.12486"
                           yFract="0.25176066"
                           z3="4.19845"
                           zFract="0.18894914"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21613"
                           xFract="0.49954147"
                           y3="6.29477"
                           yFract="0.74582583"
                           z3="8.59431"
                           zFract="0.38678263"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21316"
                           xFract="0.49918957"
                           y3="2.16899"
                           yFract="0.25698934"
                           z3="8.58101"
                           zFract="0.38618407"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11947"
                           xFract="0.25112204"
                           y3="4.19362"
                           yFract="0.49687441"
                           z3="4.21453"
                           zFract="0.18967282"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.2753"
                           xFract="0.74351896"
                           y3="6.29606"
                           yFract="0.74597867"
                           z3="6.3995"
                           zFract="0.2880063"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24001"
                           xFract="0.50237085"
                           y3="6.30724"
                           yFract="0.74730332"
                           z3="4.19414"
                           zFract="0.18875518"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.26944"
                           xFract="0.74282464"
                           y3="0.02105"
                           yFract="0.00249408"
                           z3="4.17806"
                           zFract="0.1880315"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.15937"
                           xFract="0.72978318"
                           y3="0.00023"
                           yFract="0.00002725"
                           z3="8.47352"
                           zFract="0.38134653"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.39255"
                           xFract="0.99437796"
                           y3="0.00712"
                           yFract="0.0008436"
                           z3="6.20371"
                           zFract="0.27919487"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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="8.41924"
                           xFract="0.99754028"
                           y3="2.08995"
                           yFract="0.24762441"
                           z3="6.39919"
                           zFract="0.28799235"/>
                     <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="2.0445"
                           xFract="0.24223934"
                           y3="0.01767"
                           yFract="0.0020936"
                           z3="6.40282"
                           zFract="0.28815572"/>
                     <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="0.06221"
                           xFract="0.00737085"
                           y3="8.42122"
                           yFract="0.99777488"
                           z3="4.13454"
                           zFract="0.18607291"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16862"
                           xFract="0.01997867"
                           y3="0.10247"
                           yFract="0.012141"
                           z3="9.02846"
                           zFract="0.40632133"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2361173"
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                           yFract="0.24336611"
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                           zFract="0.1894919"/>
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                           xFract="0.25212085"
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                           yFract="0.25369787"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.49713981"
                           y3="2.10325"
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                           zFract="0.27927633"/>
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                           xFract="0.2500237"
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                           yFract="0.49842062"
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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.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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                  <atomArray>
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                           xFract="0.99652607"
                           y3="-0.0764"
                           yFract="-0.00905213"
                           z3="9.96552"
                           zFract="0.44849325"/>
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                           xFract="0.50068483"
                           y3="4.23117"
                           yFract="0.50132346"
                           z3="6.36235"
                           zFract="0.28633438"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="8.42786"
                           xFract="0.99856161"
                           y3="6.23885"
                           yFract="0.73920024"
                           z3="8.42614"
                           zFract="0.37921422"/>
                     <atom elementType="Ni"
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                           x3="6.35512"
                           xFract="0.7529763"
                           y3="4.20643"
                           yFract="0.49839218"
                           z3="4.22035"
                           zFract="0.18993474"/>
                     <atom elementType="Ni"
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                           x3="2.14031"
                           xFract="0.25359123"
                           y3="2.12195"
                           yFract="0.25141588"
                           z3="6.3361"
                           zFract="0.28515302"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08669"
                           xFract="0.24723815"
                           y3="0.00851"
                           yFract="0.00100829"
                           z3="4.2177"
                           zFract="0.18981548"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10222"
                           xFract="0.2490782"
                           y3="6.3384"
                           yFract="0.75099526"
                           z3="6.33383"
                           zFract="0.28505086"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12699"
                           xFract="0.25201303"
                           y3="4.22223"
                           yFract="0.50026422"
                           z3="8.39554"
                           zFract="0.37783708"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42165"
                           xFract="0.99782583"
                           y3="6.31309"
                           yFract="0.74799645"
                           z3="4.1837"
                           zFract="0.18828533"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.42573"
                           xFract="0.99830924"
                           y3="4.24294"
                           yFract="0.50271801"
                           z3="6.35804"
                           zFract="0.28614041"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0018"
                           xFract="0.00021327"
                           y3="2.19801"
                           yFract="0.26042773"
                           z3="8.45186"
                           zFract="0.38037174"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.2670"
                           xFract="0.74253555"
                           y3="2.14854"
                           yFract="0.25456635"
                           z3="6.35749"
                           zFract="0.28611566"/>
                     <atom elementType="Mg"
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                           x3="-0.00181"
                           xFract="-0.00021445"
                           y3="2.13014"
                           yFract="0.25238626"
                           z3="4.22617"
                           zFract="0.19019667"/>
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                           x3="4.16747"
                           xFract="0.49377607"
                           y3="8.42356"
                           yFract="0.99805213"
                           z3="6.33377"
                           zFract="0.28504815"/>
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                           x3="2.17742"
                           xFract="0.25798815"
                           y3="-0.00057"
                           yFract="-0.00006754"
                           z3="8.45283"
                           zFract="0.38041539"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.27535"
                           xFract="0.74352488"
                           y3="4.24141"
                           yFract="0.50253673"
                           z3="8.58846"
                           zFract="0.38651935"/>
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                           x3="4.2142"
                           xFract="0.4993128"
                           y3="2.12507"
                           yFract="0.25178555"
                           z3="4.19859"
                           zFract="0.18895545"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           x3="4.21672"
                           xFract="0.49961137"
                           y3="6.29396"
                           yFract="0.74572986"
                           z3="8.5952"
                           zFract="0.38682268"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21278"
                           xFract="0.49914455"
                           y3="2.17101"
                           yFract="0.25722867"
                           z3="8.58162"
                           zFract="0.38621152"/>
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                           x3="2.11831"
                           xFract="0.2509846"
                           y3="4.19337"
                           yFract="0.49684479"
                           z3="4.21523"
                           zFract="0.18970432"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74349289"
                           y3="6.29633"
                           yFract="0.74601066"
                           z3="6.40024"
                           zFract="0.2880396"/>
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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="4.24009"
                           xFract="0.50238033"
                           y3="6.30742"
                           yFract="0.74732464"
                           z3="4.19445"
                           zFract="0.18876913"/>
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                           xFract="0.74290995"
                           y3="0.02054"
                           yFract="0.00243365"
                           z3="4.17813"
                           zFract="0.18803465"/>
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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="0.72957938"
                           y3="0.00129"
                           yFract="0.00015284"
                           z3="8.47638"
                           zFract="0.38147525"/>
                     <atom elementType="Zn"
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                           xFract="0.99431991"
                           y3="0.0063"
                           yFract="0.00074645"
                           z3="6.20487"
                           zFract="0.27924707"/>
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                           xFract="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a23 a81" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a57" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" 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="8.41183"
                           xFract="0.99666232"
                           y3="-0.07555"
                           yFract="-0.00895142"
                           z3="9.96655"
                           zFract="0.4485396"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22528"
                           xFract="0.50062559"
                           y3="4.2311"
                           yFract="0.50131517"
                           z3="6.36197"
                           zFract="0.28631728"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.4282"
                           xFract="0.9986019"
                           y3="6.23907"
                           yFract="0.7392263"
                           z3="8.42698"
                           zFract="0.37925203"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3550"
                           xFract="0.75296209"
                           y3="4.20643"
                           yFract="0.49839218"
                           z3="4.22065"
                           zFract="0.18994824"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.13999"
                           xFract="0.25355332"
                           y3="2.12177"
                           yFract="0.25139455"
                           z3="6.33657"
                           zFract="0.28517417"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08651"
                           xFract="0.24721682"
                           y3="0.00841"
                           yFract="0.00099645"
                           z3="4.21783"
                           zFract="0.18982133"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10241"
                           xFract="0.24910071"
                           y3="6.33833"
                           yFract="0.75098697"
                           z3="6.33437"
                           zFract="0.28507516"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12725"
                           xFract="0.25204384"
                           y3="4.22223"
                           yFract="0.50026422"
                           z3="8.39576"
                           zFract="0.37784698"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42138"
                           xFract="0.99779384"
                           y3="6.31304"
                           yFract="0.74799052"
                           z3="4.18398"
                           zFract="0.18829793"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.42526"
                           xFract="0.99825355"
                           y3="4.24305"
                           yFract="0.50273104"
                           z3="6.35841"
                           zFract="0.28615707"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00165"
                           xFract="0.0001955"
                           y3="2.19804"
                           yFract="0.26043128"
                           z3="8.45258"
                           zFract="0.38040414"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26677"
                           xFract="0.74250829"
                           y3="2.14838"
                           yFract="0.25454739"
                           z3="6.35797"
                           zFract="0.28613726"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00201"
                           xFract="-0.00023815"
                           y3="2.13002"
                           yFract="0.25237204"
                           z3="4.22643"
                           zFract="0.19020837"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.16722"
                           xFract="0.49374645"
                           y3="8.42338"
                           yFract="0.99803081"
                           z3="6.33431"
                           zFract="0.28507246"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.17756"
                           xFract="0.25800474"
                           y3="-0.00032"
                           yFract="-0.00003791"
                           z3="8.45349"
                           zFract="0.38044509"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.27538"
                           xFract="0.74352844"
                           y3="4.24184"
                           yFract="0.50258768"
                           z3="8.58847"
                           zFract="0.3865198"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21407"
                           xFract="0.49929739"
                           y3="2.1251"
                           yFract="0.2517891"
                           z3="4.1988"
                           zFract="0.1889649"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21695"
                           xFract="0.49963863"
                           y3="6.29381"
                           yFract="0.74571209"
                           z3="8.59554"
                           zFract="0.38683798"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21263"
                           xFract="0.49912678"
                           y3="2.1715"
                           yFract="0.25728673"
                           z3="8.58198"
                           zFract="0.38622772"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11792"
                           xFract="0.25093839"
                           y3="4.19329"
                           yFract="0.49683531"
                           z3="4.21561"
                           zFract="0.18972142"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27492"
                           xFract="0.74347393"
                           y3="6.29643"
                           yFract="0.74602251"
                           z3="6.40064"
                           zFract="0.28805761"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23998"
                           xFract="0.5023673"
                           y3="6.30752"
                           yFract="0.74733649"
                           z3="4.1947"
                           zFract="0.18878038"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.27024"
                           xFract="0.74291943"
                           y3="0.02045"
                           yFract="0.00242299"
                           z3="4.17832"
                           zFract="0.1880432"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.15716"
                           xFract="0.72952133"
                           y3="0.00154"
                           yFract="0.00018246"
                           z3="8.47731"
                           zFract="0.3815171"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.39176"
                           xFract="0.99428436"
                           y3="0.00624"
                           yFract="0.00073934"
                           z3="6.20498"
                           zFract="0.27925203"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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="8.41895"
                           xFract="0.99750592"
                           y3="2.09021"
                           yFract="0.24765521"
                           z3="6.40258"
                           zFract="0.28814491"/>
                     <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="2.04338"
                           xFract="0.24210664"
                           y3="0.01767"
                           yFract="0.0020936"
                           z3="6.40622"
                           zFract="0.28830873"/>
                     <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="0.06279"
                           xFract="0.00743957"
                           y3="8.42147"
                           yFract="0.9978045"
                           z3="4.13411"
                           zFract="0.18605356"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.17483"
                           xFract="0.02071445"
                           y3="0.10717"
                           yFract="0.01269787"
                           z3="9.02925"
                           zFract="0.40635689"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23603199"
                           y3="2.05153"
                           yFract="0.24307227"
                           z3="4.21176"
                           zFract="0.18954815"/>
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                           xFract="0.25208649"
                           y3="2.14286"
                           yFract="0.25389336"
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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="0.49704384"
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                           yFract="0.24910664"
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                           zFract="0.27933258"/>
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                           xFract="0.7500"
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                           zFract="0.09495005"/>
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                           yFract="0.2500"
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                           xFract="0.76431517"
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                           xFract="0.75113152"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.01757109"
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                           zFract="0.28617957"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.10966"
                           xFract="0.24995972"
                           y3="4.20578"
                           yFract="0.49831517"
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                           zFract="0.28451935"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.41">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.9969372"
                           y3="-0.07376"
                           yFract="-0.00873934"
                           z3="9.9679"
                           zFract="0.44860036"/>
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                           xFract="0.50052488"
                           y3="4.23103"
                           yFract="0.50130687"
                           z3="6.36112"
                           zFract="0.28627903"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="8.42881"
                           xFract="0.99867417"
                           y3="6.23942"
                           yFract="0.73926777"
                           z3="8.42853"
                           zFract="0.37932178"/>
                     <atom elementType="Ni"
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                           x3="6.3548"
                           xFract="0.75293839"
                           y3="4.20631"
                           yFract="0.49837796"
                           z3="4.22116"
                           zFract="0.1899712"/>
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                           x3="2.13924"
                           xFract="0.25346445"
                           y3="2.12159"
                           yFract="0.25137322"
                           z3="6.33744"
                           zFract="0.28521332"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.08618"
                           xFract="0.24717773"
                           y3="0.00828"
                           yFract="0.00098104"
                           z3="4.21794"
                           zFract="0.18982628"/>
                     <atom elementType="Ni"
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                           x3="2.10411"
                           xFract="0.24930213"
                           y3="6.33802"
                           yFract="0.75095024"
                           z3="6.33541"
                           zFract="0.28512196"/>
                     <atom elementType="Ni"
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                           xFract="0.25207227"
                           y3="4.22215"
                           yFract="0.50025474"
                           z3="8.39619"
                           zFract="0.37786634"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.42088"
                           xFract="0.9977346"
                           y3="6.31281"
                           yFract="0.74796327"
                           z3="4.18443"
                           zFract="0.18831818"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.4243"
                           xFract="0.99813981"
                           y3="4.24315"
                           yFract="0.50274289"
                           z3="6.35902"
                           zFract="0.28618452"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00144"
                           xFract="0.00017062"
                           y3="2.19858"
                           yFract="0.26049526"
                           z3="8.45387"
                           zFract="0.3804622"/>
                     <atom elementType="Mg"
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                           x3="6.26633"
                           xFract="0.74245616"
                           y3="2.14808"
                           yFract="0.25451185"
                           z3="6.35882"
                           zFract="0.28617552"/>
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                           x3="-0.00257"
                           xFract="-0.0003045"
                           y3="2.12996"
                           yFract="0.25236493"
                           z3="4.22694"
                           zFract="0.19023132"/>
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                           x3="4.16687"
                           xFract="0.49370498"
                           y3="8.42292"
                           yFract="0.9979763"
                           z3="6.33524"
                           zFract="0.28511431"/>
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                           x3="2.17833"
                           xFract="0.25809597"
                           y3="0.00012"
                           yFract="0.00001422"
                           z3="8.45464"
                           zFract="0.38049685"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.27563"
                           xFract="0.74355806"
                           y3="4.24265"
                           yFract="0.50268365"
                           z3="8.58863"
                           zFract="0.386527"/>
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                           xFract="0.49926422"
                           y3="2.1251"
                           yFract="0.2517891"
                           z3="4.19939"
                           zFract="0.18899145"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49969787"
                           y3="6.29366"
                           yFract="0.74569431"
                           z3="8.59623"
                           zFract="0.38686904"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21233"
                           xFract="0.49909123"
                           y3="2.17221"
                           yFract="0.25737085"
                           z3="8.58285"
                           zFract="0.38626688"/>
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                           x3="2.11715"
                           xFract="0.25084716"
                           y3="4.19312"
                           yFract="0.49681517"
                           z3="4.2165"
                           zFract="0.18976148"/>
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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="6.27455"
                           xFract="0.74343009"
                           y3="6.29661"
                           yFract="0.74604384"
                           z3="6.40157"
                           zFract="0.28809946"/>
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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="4.23964"
                           xFract="0.50232701"
                           y3="6.30775"
                           yFract="0.74736374"
                           z3="4.19535"
                           zFract="0.18880963"/>
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                           xFract="0.74291469"
                           y3="0.02034"
                           yFract="0.00240995"
                           z3="4.17886"
                           zFract="0.18806751"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.7294218"
                           y3="0.00189"
                           yFract="0.00022393"
                           z3="8.47906"
                           zFract="0.38159586"/>
                     <atom elementType="Zn"
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                           xFract="0.99419668"
                           y3="0.00636"
                           yFract="0.00075355"
                           z3="6.2049"
                           zFract="0.27924842"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a18 a61" order="S"/>
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                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a23 a81" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
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                     <bond atomRefs2="a24 a57" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
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                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.42808"
                           xFract="0.99858768"
                           y3="-0.06301"
                           yFract="-0.00746564"
                           z3="9.97595"
                           zFract="0.44896265"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21938"
                           xFract="0.49992654"
                           y3="4.23058"
                           yFract="0.50125355"
                           z3="6.35601"
                           zFract="0.28604905"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43245"
                           xFract="0.99910545"
                           y3="6.24152"
                           yFract="0.73951659"
                           z3="8.43787"
                           zFract="0.37974212"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35361"
                           xFract="0.75279739"
                           y3="4.20558"
                           yFract="0.49829147"
                           z3="4.22423"
                           zFract="0.19010936"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.13478"
                           xFract="0.25293602"
                           y3="2.12048"
                           yFract="0.25124171"
                           z3="6.34271"
                           zFract="0.2854505"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08416"
                           xFract="0.24693839"
                           y3="0.00753"
                           yFract="0.00089218"
                           z3="4.2186"
                           zFract="0.18985599"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11428"
                           xFract="0.25050711"
                           y3="6.33614"
                           yFract="0.75072749"
                           z3="6.34165"
                           zFract="0.28540279"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12888"
                           xFract="0.25223697"
                           y3="4.22165"
                           yFract="0.5001955"
                           z3="8.39879"
                           zFract="0.37798335"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.41788"
                           xFract="0.99737915"
                           y3="6.31146"
                           yFract="0.74780332"
                           z3="4.18711"
                           zFract="0.18843879"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41855"
                           xFract="0.99745853"
                           y3="4.24374"
                           yFract="0.5028128"
                           z3="6.36268"
                           zFract="0.28634923"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0002"
                           xFract="0.0000237"
                           y3="2.20183"
                           yFract="0.26088033"
                           z3="8.46164"
                           zFract="0.38081188"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26365"
                           xFract="0.74213863"
                           y3="2.14626"
                           yFract="0.25429621"
                           z3="6.36396"
                           zFract="0.28640684"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00588"
                           xFract="-0.00069668"
                           y3="2.12962"
                           yFract="0.25232464"
                           z3="4.23002"
                           zFract="0.19036994"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.16475"
                           xFract="0.49345379"
                           y3="8.42013"
                           yFract="0.99764573"
                           z3="6.34081"
                           zFract="0.28536499"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.18293"
                           xFract="0.258641"
                           y3="0.00278"
                           yFract="0.00032938"
                           z3="8.46151"
                           zFract="0.38080603"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.27717"
                           xFract="0.74374052"
                           y3="4.24748"
                           yFract="0.50325592"
                           z3="8.58958"
                           zFract="0.38656976"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21214"
                           xFract="0.49906872"
                           y3="2.12512"
                           yFract="0.25179147"
                           z3="4.20295"
                           zFract="0.18915167"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22044"
                           xFract="0.50005213"
                           y3="6.29277"
                           yFract="0.74558886"
                           z3="8.60042"
                           zFract="0.38705761"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21052"
                           xFract="0.49887678"
                           y3="2.1765"
                           yFract="0.25787915"
                           z3="8.58806"
                           zFract="0.38650135"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11255"
                           xFract="0.25030213"
                           y3="4.19215"
                           yFract="0.49670024"
                           z3="4.22184"
                           zFract="0.1900018"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27229"
                           xFract="0.74316232"
                           y3="6.29771"
                           yFract="0.74617417"
                           z3="6.40715"
                           zFract="0.28835059"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23758"
                           xFract="0.50208294"
                           y3="6.30914"
                           yFract="0.74752844"
                           z3="4.19925"
                           zFract="0.18898515"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.2700"
                           xFract="0.742891"
                           y3="0.0197"
                           yFract="0.00233412"
                           z3="4.18215"
                           zFract="0.18821557"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.15125"
                           xFract="0.72882109"
                           y3="0.00399"
                           yFract="0.00047275"
                           z3="8.4896"
                           zFract="0.38207021"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.38658"
                           xFract="0.99367062"
                           y3="0.00704"
                           yFract="0.00083412"
                           z3="6.20437"
                           zFract="0.27922457"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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="8.42004"
                           xFract="0.99763507"
                           y3="2.08836"
                           yFract="0.24743602"
                           z3="6.41056"
                           zFract="0.28850405"/>
                     <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="2.03889"
                           xFract="0.24157464"
                           y3="0.01745"
                           yFract="0.00206754"
                           z3="6.41731"
                           zFract="0.28880783"/>
                     <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="0.0651"
                           xFract="0.00771327"
                           y3="8.4231"
                           yFract="0.99799763"
                           z3="4.13335"
                           zFract="0.18601935"/>
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                           x3="0.19328"
                           xFract="0.02290047"
                           y3="0.12075"
                           yFract="0.01430687"
                           z3="9.03852"
                           zFract="0.40677408"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23585664"
                           y3="2.04129"
                           yFract="0.241859"
                           z3="4.21498"
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                           xFract="0.25220972"
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                           yFract="0.25486137"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49661967"
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                           yFract="0.24865166"
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                           zFract="0.27955941"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.74671327"
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                           yFract="0.0000"
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                           yFract="0.00191469"
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                           xFract="0.49125"
                           y3="8.33424"
                           yFract="0.98746919"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.76401896"
                           y3="2.09694"
                           yFract="0.24845261"
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                           x3="6.34268"
                           xFract="0.75150237"
                           y3="2.04096"
                           yFract="0.24181991"
                           z3="8.48553"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.01647156"
                           y3="6.36226"
                           yFract="0.75382227"
                           z3="6.36105"
                           zFract="0.28627588"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           x3="2.10792"
                           xFract="0.24975355"
                           y3="4.20432"
                           yFract="0.49814218"
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                           zFract="0.28474752"/>
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                           xFract="0.0000"
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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.44">
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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="0.99783531"
                           y3="-0.06791"
                           yFract="-0.00804621"
                           z3="9.97228"
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                           y3="4.23078"
                           yFract="0.50127725"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.99890877"
                           y3="6.24056"
                           yFract="0.73940284"
                           z3="8.43361"
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                           y3="4.20592"
                           yFract="0.49833175"
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                           zFract="0.19004635"/>
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                           xFract="0.25317773"
                           y3="2.12098"
                           yFract="0.25130095"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.24704739"
                           y3="0.00787"
                           yFract="0.00093246"
                           z3="4.2183"
                           zFract="0.18984248"/>
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                           xFract="0.24995735"
                           y3="6.33699"
                           yFract="0.7508282"
                           z3="6.33881"
                           zFract="0.28527498"/>
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                           xFract="0.25216232"
                           y3="4.22188"
                           yFract="0.50022275"
                           z3="8.3976"
                           zFract="0.37792979"/>
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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"
                           id="a12"
                           x3="8.41925"
                           xFract="0.99754147"
                           y3="6.31207"
                           yFract="0.74787559"
                           z3="4.18589"
                           zFract="0.18838389"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.24347"
                           yFract="0.50278081"
                           z3="6.36101"
                           zFract="0.28627408"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <atom elementType="Mg"
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                           xFract="0.00009123"
                           y3="2.20035"
                           yFract="0.26070498"
                           z3="8.4581"
                           zFract="0.38065257"/>
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                           xFract="0.74228318"
                           y3="2.14709"
                           yFract="0.25439455"
                           z3="6.36162"
                           zFract="0.28630153"/>
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                           y3="2.12978"
                           yFract="0.2523436"
                           z3="4.22862"
                           zFract="0.19030693"/>
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                           x3="4.16572"
                           xFract="0.49356872"
                           y3="8.4214"
                           yFract="0.99779621"
                           z3="6.33827"
                           zFract="0.28525068"/>
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                           y3="0.00157"
                           yFract="0.00018602"
                           z3="8.45838"
                           zFract="0.38066517"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           y3="4.24528"
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                           z3="8.58915"
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                           y3="2.12511"
                           yFract="0.25179028"
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                           yFract="0.7500"
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                           y3="6.29318"
                           yFract="0.74563744"
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                           zFract="0.38697165"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49897393"
                           y3="2.17454"
                           yFract="0.25764692"
                           z3="8.58569"
                           zFract="0.38639469"/>
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                           xFract="0.25055095"
                           y3="4.1926"
                           yFract="0.49675355"
                           z3="4.2194"
                           zFract="0.18989199"/>
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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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                           y3="6.29721"
                           yFract="0.74611493"
                           z3="6.4046"
                           zFract="0.28823582"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.50219431"
                           y3="6.3085"
                           yFract="0.74745261"
                           z3="4.19747"
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                           yFract="0.00236848"
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           xFract="0.72909479"
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
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                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a23 a81" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
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                     <bond atomRefs2="a24 a57" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
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                     <bond atomRefs2="a27 a59" order="S"/>
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                     <bond atomRefs2="a28 a61" order="S"/>
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                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
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                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
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                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
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                     <bond atomRefs2="a33 a70" order="S"/>
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                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.42517"
                           xFract="0.99824289"
                           y3="-0.06485"
                           yFract="-0.00768365"
                           z3="9.97119"
                           zFract="0.44874842"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22139"
                           xFract="0.50016469"
                           y3="4.23083"
                           yFract="0.50128318"
                           z3="6.35758"
                           zFract="0.28611971"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43115"
                           xFract="0.99895142"
                           y3="6.24037"
                           yFract="0.73938033"
                           z3="8.43445"
                           zFract="0.37958821"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35379"
                           xFract="0.75281872"
                           y3="4.2055"
                           yFract="0.49828199"
                           z3="4.22318"
                           zFract="0.19006211"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.13588"
                           xFract="0.25306635"
                           y3="2.12085"
                           yFract="0.25128555"
                           z3="6.34156"
                           zFract="0.28539874"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.0847"
                           xFract="0.24700237"
                           y3="0.00779"
                           yFract="0.00092299"
                           z3="4.21853"
                           zFract="0.18985284"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10831"
                           xFract="0.24979976"
                           y3="6.33678"
                           yFract="0.75080332"
                           z3="6.34008"
                           zFract="0.28533213"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12744"
                           xFract="0.25206635"
                           y3="4.22159"
                           yFract="0.50018839"
                           z3="8.39844"
                           zFract="0.3779676"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.41909"
                           xFract="0.99752251"
                           y3="6.31144"
                           yFract="0.74780095"
                           z3="4.18629"
                           zFract="0.18840189"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.42033"
                           xFract="0.99766943"
                           y3="4.24352"
                           yFract="0.50278673"
                           z3="6.3619"
                           zFract="0.28631413"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00096"
                           xFract="0.00011374"
                           y3="2.20109"
                           yFract="0.26079265"
                           z3="8.45961"
                           zFract="0.38072052"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26432"
                           xFract="0.74221801"
                           y3="2.14672"
                           yFract="0.25435071"
                           z3="6.36298"
                           zFract="0.28636274"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00479"
                           xFract="-0.00056754"
                           y3="2.13028"
                           yFract="0.25240284"
                           z3="4.22918"
                           zFract="0.19033213"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.16545"
                           xFract="0.49353673"
                           y3="8.42122"
                           yFract="0.99777488"
                           z3="6.33859"
                           zFract="0.28526508"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1815"
                           xFract="0.25847156"
                           y3="0.00219"
                           yFract="0.00025948"
                           z3="8.45954"
                           zFract="0.38071737"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.27742"
                           xFract="0.74377014"
                           y3="4.24605"
                           yFract="0.50308649"
                           z3="8.58965"
                           zFract="0.38657291"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21244"
                           xFract="0.49910427"
                           y3="2.1250"
                           yFract="0.25177725"
                           z3="4.20245"
                           zFract="0.18912916"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21971"
                           xFract="0.49996564"
                           y3="6.29317"
                           yFract="0.74563626"
                           z3="8.59951"
                           zFract="0.38701665"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21124"
                           xFract="0.49896209"
                           y3="2.17474"
                           yFract="0.25767062"
                           z3="8.58709"
                           zFract="0.3864577"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11384"
                           xFract="0.25045498"
                           y3="4.19233"
                           yFract="0.49672156"
                           z3="4.22042"
                           zFract="0.18993789"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27288"
                           xFract="0.74323223"
                           y3="6.2974"
                           yFract="0.74613744"
                           z3="6.40631"
                           zFract="0.28831278"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23776"
                           xFract="0.50210427"
                           y3="6.3088"
                           yFract="0.74748815"
                           z3="4.19777"
                           zFract="0.18891854"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.26915"
                           xFract="0.74279028"
                           y3="0.02011"
                           yFract="0.0023827"
                           z3="4.18153"
                           zFract="0.18818767"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.15287"
                           xFract="0.72901303"
                           y3="0.00334"
                           yFract="0.00039573"
                           z3="8.48689"
                           zFract="0.38194824"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.38789"
                           xFract="0.99382583"
                           y3="0.00686"
                           yFract="0.0008128"
                           z3="6.20477"
                           zFract="0.27924257"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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="8.41978"
                           xFract="0.99760427"
                           y3="2.08854"
                           yFract="0.24745735"
                           z3="6.40758"
                           zFract="0.28836994"/>
                     <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="2.03993"
                           xFract="0.24169787"
                           y3="0.01736"
                           yFract="0.00205687"
                           z3="6.41406"
                           zFract="0.28866157"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.06416"
                           xFract="0.0076019"
                           y3="8.42256"
                           yFract="0.99793365"
                           z3="4.13373"
                           zFract="0.18603645"/>
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                           xFract="0.02234005"
                           y3="0.11666"
                           yFract="0.01382227"
                           z3="9.03924"
                           zFract="0.40680648"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23588389"
                           y3="2.04346"
                           yFract="0.24211611"
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                           zFract="0.18964401"/>
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                           xFract="0.25230687"
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                           yFract="0.2547346"
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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="0.49670142"
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                           yFract="0.24875711"
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                           zFract="0.27951395"/>
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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="0.74679147"
                           y3="-0.00277"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.48670498"
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                           yFract="0.00187322"
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                           zFract="0.19021197"/>
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                           xFract="0.4915154"
                           y3="8.33551"
                           yFract="0.98761967"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.76409005"
                           y3="2.09639"
                           yFract="0.24838744"
                           z3="4.27878"
                           zFract="0.19256436"/>
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                           x3="6.34103"
                           xFract="0.75130687"
                           y3="2.04364"
                           yFract="0.24213744"
                           z3="8.48433"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.01683768"
                           y3="6.36266"
                           yFract="0.75386967"
                           z3="6.3616"
                           zFract="0.28630063"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.47">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.12081"
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                           yFract="0.2500"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.99752251"
                           y3="6.31111"
                           yFract="0.74776185"
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                           z3="8.4603"
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                           y3="2.14655"
                           yFract="0.25433057"
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                           y3="8.42119"
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                           zFract="0.38649055"/>
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                           xFract="0.25041588"
                           y3="4.19219"
                           yFract="0.49670498"
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                           y3="4.2200"
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                           y3="6.29748"
                           yFract="0.74614692"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.74750237"
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                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.43217"
                           xFract="0.99907227"
                           y3="-0.05828"
                           yFract="-0.00690521"
                           z3="9.97624"
                           zFract="0.4489757"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22141"
                           xFract="0.50016706"
                           y3="4.23111"
                           yFract="0.50131635"
                           z3="6.35655"
                           zFract="0.28607336"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43165"
                           xFract="0.99901066"
                           y3="6.2396"
                           yFract="0.7392891"
                           z3="8.4357"
                           zFract="0.37964446"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35259"
                           xFract="0.75267654"
                           y3="4.20433"
                           yFract="0.49814336"
                           z3="4.22388"
                           zFract="0.19009361"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.13373"
                           xFract="0.25281161"
                           y3="2.12063"
                           yFract="0.25125948"
                           z3="6.34478"
                           zFract="0.28554365"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08369"
                           xFract="0.2468827"
                           y3="0.00772"
                           yFract="0.00091469"
                           z3="4.2193"
                           zFract="0.18988749"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10213"
                           xFract="0.24906754"
                           y3="6.33664"
                           yFract="0.75078673"
                           z3="6.34321"
                           zFract="0.285473"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12473"
                           xFract="0.25174526"
                           y3="4.22093"
                           yFract="0.50011019"
                           z3="8.40095"
                           zFract="0.37808056"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.41907"
                           xFract="0.99752014"
                           y3="6.30965"
                           yFract="0.74758886"
                           z3="4.18709"
                           zFract="0.18843789"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41857"
                           xFract="0.9974609"
                           y3="4.24354"
                           yFract="0.5027891"
                           z3="6.36422"
                           zFract="0.28641854"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00184"
                           xFract="0.00021801"
                           y3="2.20252"
                           yFract="0.26096209"
                           z3="8.4633"
                           zFract="0.38088659"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26289"
                           xFract="0.74204858"
                           y3="2.14579"
                           yFract="0.25424052"
                           z3="6.36671"
                           zFract="0.2865306"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.0055"
                           xFract="-0.00065166"
                           y3="2.13207"
                           yFract="0.25261493"
                           z3="4.23039"
                           zFract="0.19038659"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.16482"
                           xFract="0.49346209"
                           y3="8.42109"
                           yFract="0.99775948"
                           z3="6.33865"
                           zFract="0.28526778"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.18235"
                           xFract="0.25857227"
                           y3="0.00382"
                           yFract="0.00045261"
                           z3="8.46225"
                           zFract="0.38083933"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.28024"
                           xFract="0.74410427"
                           y3="4.2478"
                           yFract="0.50329384"
                           z3="8.59125"
                           zFract="0.38664491"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21112"
                           xFract="0.49894787"
                           y3="2.12466"
                           yFract="0.25173697"
                           z3="4.20549"
                           zFract="0.18926598"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22118"
                           xFract="0.50013981"
                           y3="6.29328"
                           yFract="0.74564929"
                           z3="8.60212"
                           zFract="0.38713411"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21146"
                           xFract="0.49898815"
                           y3="2.17463"
                           yFract="0.25765758"
                           z3="8.59101"
                           zFract="0.38663411"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11209"
                           xFract="0.25024763"
                           y3="4.19158"
                           yFract="0.4966327"
                           z3="4.22277"
                           zFract="0.19004365"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27176"
                           xFract="0.74309953"
                           y3="6.29784"
                           yFract="0.74618957"
                           z3="6.41108"
                           zFract="0.28852745"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23554"
                           xFract="0.50184123"
                           y3="6.30945"
                           yFract="0.74756517"
                           z3="4.19812"
                           zFract="0.18893429"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.26589"
                           xFract="0.74240403"
                           y3="0.02052"
                           yFract="0.00243128"
                           z3="4.18371"
                           zFract="0.18828578"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.15146"
                           xFract="0.72884597"
                           y3="0.00406"
                           yFract="0.00048104"
                           z3="8.49214"
                           zFract="0.38218452"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.38631"
                           xFract="0.99363863"
                           y3="0.00707"
                           yFract="0.00083768"
                           z3="6.20552"
                           zFract="0.27927633"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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="8.41997"
                           xFract="0.99762678"
                           y3="2.08718"
                           yFract="0.24729621"
                           z3="6.40699"
                           zFract="0.28834338"/>
                     <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="2.03816"
                           xFract="0.24148815"
                           y3="0.01686"
                           yFract="0.00199763"
                           z3="6.41595"
                           zFract="0.28874662"/>
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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="0.06355"
                           xFract="0.00752962"
                           y3="8.4225"
                           yFract="0.99792654"
                           z3="4.13414"
                           zFract="0.18605491"/>
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                           xFract="0.02329976"
                           y3="0.1208"
                           yFract="0.0143128"
                           z3="9.04247"
                           zFract="0.40695185"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2357654"
                           y3="2.03882"
                           yFract="0.24156635"
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                           zFract="0.18964761"/>
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                           xFract="0.25277607"
                           y3="2.1561"
                           yFract="0.25546209"
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                           zFract="0.38129478"/>
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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="0.49647749"
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                           yFract="0.24859834"
                           z3="6.21328"
                           zFract="0.27962556"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74650829"
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                           yFract="-0.00053436"
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                           zFract="0.28522322"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.48650829"
                           y3="0.01572"
                           yFract="0.00186256"
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                           zFract="0.19028758"/>
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                           xFract="0.49129384"
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                           yFract="0.98742299"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
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                           xFract="0.76398341"
                           y3="2.09616"
                           yFract="0.24836019"
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                           zFract="0.19260081"/>
                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.50">
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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="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a59" 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.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>
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                           id="a1"
                           x3="8.43295"
                           xFract="0.99916469"
                           y3="-0.05754"
                           yFract="-0.00681754"
                           z3="9.9768"
                           zFract="0.4490009"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22141"
                           xFract="0.50016706"
                           y3="4.23114"
                           yFract="0.50131991"
                           z3="6.35643"
                           zFract="0.28606796"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43171"
                           xFract="0.99901777"
                           y3="6.23951"
                           yFract="0.73927844"
                           z3="8.43584"
                           zFract="0.37965077"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35246"
                           xFract="0.75266114"
                           y3="4.20419"
                           yFract="0.49812678"
                           z3="4.22396"
                           zFract="0.19009721"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.13349"
                           xFract="0.25278318"
                           y3="2.12061"
                           yFract="0.25125711"
                           z3="6.34514"
                           zFract="0.28555986"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08357"
                           xFract="0.24686848"
                           y3="0.00771"
                           yFract="0.00091351"
                           z3="4.21938"
                           zFract="0.18989109"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10144"
                           xFract="0.24898578"
                           y3="6.33663"
                           yFract="0.75078555"
                           z3="6.34356"
                           zFract="0.28548875"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12443"
                           xFract="0.25170972"
                           y3="4.22086"
                           yFract="0.5001019"
                           z3="8.40123"
                           zFract="0.37809316"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="8.41907"
                           xFract="0.99752014"
                           y3="6.30945"
                           yFract="0.74756517"
                           z3="4.18718"
                           zFract="0.18844194"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41837"
                           xFract="0.9974372"
                           y3="4.24355"
                           yFract="0.50279028"
                           z3="6.36448"
                           zFract="0.28643024"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00194"
                           xFract="0.00022986"
                           y3="2.20268"
                           yFract="0.26098104"
                           z3="8.46371"
                           zFract="0.38090504"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.26273"
                           xFract="0.74202962"
                           y3="2.14569"
                           yFract="0.25422867"
                           z3="6.36712"
                           zFract="0.28654905"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00558"
                           xFract="-0.00066114"
                           y3="2.13227"
                           yFract="0.25263863"
                           z3="4.23053"
                           zFract="0.19039289"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.16475"
                           xFract="0.49345379"
                           y3="8.42107"
                           yFract="0.99775711"
                           z3="6.33866"
                           zFract="0.28526823"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.18245"
                           xFract="0.25858412"
                           y3="0.0040"
                           yFract="0.00047393"
                           z3="8.46255"
                           zFract="0.38085284"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.28056"
                           xFract="0.74414218"
                           y3="4.2480"
                           yFract="0.50331754"
                           z3="8.59143"
                           zFract="0.38665302"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21097"
                           xFract="0.49893009"
                           y3="2.12462"
                           yFract="0.25173223"
                           z3="4.20583"
                           zFract="0.18928128"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22135"
                           xFract="0.50015995"
                           y3="6.29329"
                           yFract="0.74565047"
                           z3="8.60241"
                           zFract="0.38714716"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21148"
                           xFract="0.49899052"
                           y3="2.17462"
                           yFract="0.2576564"
                           z3="8.59144"
                           zFract="0.38665347"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11189"
                           xFract="0.25022393"
                           y3="4.1915"
                           yFract="0.49662322"
                           z3="4.22303"
                           zFract="0.19005536"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27164"
                           xFract="0.74308531"
                           y3="6.29789"
                           yFract="0.7461955"
                           z3="6.41162"
                           zFract="0.28855176"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2353"
                           xFract="0.5018128"
                           y3="6.30952"
                           yFract="0.74757346"
                           z3="4.19815"
                           zFract="0.18893564"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.26552"
                           xFract="0.74236019"
                           y3="0.02057"
                           yFract="0.0024372"
                           z3="4.18395"
                           zFract="0.18829658"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.15131"
                           xFract="0.7288282"
                           y3="0.00414"
                           yFract="0.00049052"
                           z3="8.49272"
                           zFract="0.38221062"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.38614"
                           xFract="0.99361848"
                           y3="0.0071"
                           yFract="0.00084123"
                           z3="6.2056"
                           zFract="0.27927993"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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"/>
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                           id="a43"
                           x3="8.41999"
                           xFract="0.99762915"
                           y3="2.08703"
                           yFract="0.24727844"
                           z3="6.40693"
                           zFract="0.28834068"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.03796"
                           xFract="0.24146445"
                           y3="0.01681"
                           yFract="0.00199171"
                           z3="6.41616"
                           zFract="0.28875608"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00752251"
                           y3="8.4225"
                           yFract="0.99792654"
                           z3="4.13419"
                           zFract="0.18605716"/>
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                           xFract="0.0234064"
                           y3="0.12126"
                           yFract="0.0143673"
                           z3="9.04283"
                           zFract="0.40696805"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24150592"
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                           xFract="0.2528282"
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                           zFract="0.38131458"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49645261"
                           y3="2.09802"
                           yFract="0.24858057"
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                           zFract="0.27963816"/>
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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="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00186137"
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                           xFract="0.49126896"
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                           yFract="0.98740047"
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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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                           xFract="0.25024052"
                           y3="4.19141"
                           yFract="0.49661256"
                           z3="4.22303"
                           zFract="0.19005536"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.27143"
                           xFract="0.74306043"
                           y3="6.2979"
                           yFract="0.74619668"
                           z3="6.41188"
                           zFract="0.28856346"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23517"
                           xFract="0.50179739"
                           y3="6.30937"
                           yFract="0.74755569"
                           z3="4.19839"
                           zFract="0.18894644"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.26524"
                           xFract="0.74232701"
                           y3="0.02045"
                           yFract="0.00242299"
                           z3="4.18384"
                           zFract="0.18829163"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.15129"
                           xFract="0.72882583"
                           y3="0.0042"
                           yFract="0.00049763"
                           z3="8.49304"
                           zFract="0.38222502"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.38601"
                           xFract="0.99360308"
                           y3="0.00708"
                           yFract="0.00083886"
                           z3="6.20577"
                           zFract="0.27928758"/>
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                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           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="8.41973"
                           xFract="0.99759834"
                           y3="2.08732"
                           yFract="0.2473128"
                           z3="6.40732"
                           zFract="0.28835824"/>
                     <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="2.03789"
                           xFract="0.24145616"
                           y3="0.01689"
                           yFract="0.00200118"
                           z3="6.41613"
                           zFract="0.28875473"/>
                     <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="0.0634"
                           xFract="0.00751185"
                           y3="8.4223"
                           yFract="0.99790284"
                           z3="4.13425"
                           zFract="0.18605986"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.19827"
                           xFract="0.02349171"
                           y3="0.1219"
                           yFract="0.01444313"
                           z3="9.04174"
                           zFract="0.40691899"/>
                     <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="1.98974"
                           xFract="0.23575118"
                           y3="2.03823"
                           yFract="0.24149645"
                           z3="4.21402"
                           zFract="0.18964986"/>
                     <atom elementType="O"
                           id="a51"
                           x3="2.13396"
                           xFract="0.25283886"
                           y3="2.15699"
                           yFract="0.25556754"
                           z3="8.47293"
                           zFract="0.38131998"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.18997"
                           xFract="0.49644194"
                           y3="2.09816"
                           yFract="0.24859716"
                           z3="6.21371"
                           zFract="0.27964491"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a55"
                           x3="6.30022"
                           xFract="0.74647156"
                           y3="-0.00464"
                           yFract="-0.00054976"
                           z3="6.33738"
                           zFract="0.28521062"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.10566"
                           xFract="0.48645261"
                           y3="0.01571"
                           yFract="0.00186137"
                           z3="4.22859"
                           zFract="0.19030558"/>
                     <atom elementType="O"
                           id="a58"
                           x3="4.14669"
                           xFract="0.49131398"
                           y3="8.33372"
                           yFract="0.98740758"
                           z3="8.47943"
                           zFract="0.38161251"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
                           x3="6.44782"
                           xFract="0.76395972"
                           y3="2.09627"
                           yFract="0.24837322"
                           z3="4.27965"
                           zFract="0.19260351"/>
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                           x3="6.33864"
                           xFract="0.7510237"
                           y3="2.03889"
                           yFract="0.24157464"
                           z3="8.48926"
                           zFract="0.38205491"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a63"
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                           xFract="0.01675474"
                           y3="6.36351"
                           yFract="0.75397038"
                           z3="6.36719"
                           zFract="0.28655221"/>
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                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
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                           xFract="0.24945735"
                           y3="4.2057"
                           yFract="0.49830569"
                           z3="6.32999"
                           zFract="0.28487804"/>
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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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                           id="a67"
                           x3="8.34826"
                           xFract="0.98913033"
                           y3="4.23321"
                           yFract="0.50156517"
                           z3="4.29811"
                           zFract="0.19343429"/>
                     <atom elementType="O"
                           id="a68"
                           x3="0.00389"
                           xFract="0.0004609"
                           y3="4.23099"
                           yFract="0.50130213"
                           z3="8.44171"
                           zFract="0.37991494"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.05165"
                           xFract="0.24308649"
                           y3="6.38576"
                           yFract="0.75660664"
                           z3="4.30357"
                           zFract="0.19368002"/>
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                           x3="2.04318"
                           xFract="0.24208294"
                           y3="6.27384"
                           yFract="0.74334597"
                           z3="8.37181"
                           zFract="0.37676913"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           yFract="0.74980687"
                           z3="6.24811"
                           zFract="0.28119307"/>
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                           id="a74"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a75"
                           x3="6.32639"
                           xFract="0.74957227"
                           y3="4.23722"
                           yFract="0.50204028"
                           z3="6.22755"
                           zFract="0.28026778"/>
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                           id="a76"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.37941"
                           xFract="0.51888744"
                           y3="4.19629"
                           yFract="0.49719076"
                           z3="4.24047"
                           zFract="0.19084023"/>
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                           id="a78"
                           x3="4.20479"
                           xFract="0.49819787"
                           y3="4.29655"
                           yFract="0.50906991"
                           z3="8.44051"
                           zFract="0.37986094"/>
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                           id="a79"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a80"
                           x3="6.36431"
                           xFract="0.75406517"
                           y3="6.34244"
                           yFract="0.75147393"
                           z3="4.24355"
                           zFract="0.19097885"/>
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                           x3="6.44088"
                           xFract="0.76313744"
                           y3="6.42348"
                           yFract="0.76107583"
                           z3="8.55546"
                           zFract="0.3850342"/>
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                  <bondArray>
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                     <bond atomRefs2="a14 a18" order="S"/>
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                     <bond atomRefs2="a30 a69" order="S"/>
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                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
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                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
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                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
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                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a79" order="S"/>
                     <bond atomRefs2="a41 a74" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">-0.000 -0.001 -0.003 0.009 0.001 0.003 0.007 0.002 0.006 0.006 0.000 0.000 0.002 0.001 0.001 0.000 0.001 0.002 0.000 0.002 0.003 -0.005 0.007 -0.003 -0.003 -0.008 -0.004 0.001 0.012 -0.003 -0.001 -0.002 -0.002 0.007 0.001 -0.000 -0.005 0.005 0.004 -0.003 -0.005 0.004 0.004 0.005 0.014 0.003 -0.000 0.003 0.006 0.007 0.006 0.007 0.013 0.002 0.003 0.007 0.010 -0.000 0.006 0.005 -0.002 0.000 0.006 0.000 0.020 0.007 0.004 0.008 0.003 0.005 0.006 0.006 0.006 0.005 0.011 0.002 0.009 0.006 0.004 0.006 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 -0.002 -0.006 0.012 -0.001 0.006 0.007 -0.002 0.004 0.007 0.006 0.001 0.003 0.002 0.005 0.001 0.001 0.003 0.002 0.003 0.003 -0.005 0.005 -0.002 -0.003 0.002 -0.001 0.002 0.008 -0.004 -0.000 0.001 0.002 0.010 0.003 0.000 -0.004 0.005 0.008 -0.000 0.006 0.113 0.054 0.073 0.152 0.058 0.003 0.019 0.099 0.054 0.094 0.102 0.234 0.071 0.039 0.125 0.133 -0.038 0.119 0.074 -0.025 0.051 0.077 -0.010 0.228 0.176 0.013 0.087 0.056 0.018 0.098 0.090 0.053 0.110 0.126 0.061 0.097 0.019 0.126 0.137 0.031</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.528 1.410 1.349 1.024 1.522 1.501 1.184 0.890 1.288 -1.125 0.000 0.001 0.001 0.002 0.000 0.000 0.001 0.001 0.001 0.001 0.449 -0.218 0.522 0.522 -0.235 0.454 -0.221 -0.260 0.335 0.191 0.012 0.011 0.011 0.007 0.000 -0.001 0.006 0.015 0.002 0.019 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.000 1.526 1.400 1.370 1.024 1.531 1.515 1.184 0.899 1.300 -1.119 0.002 0.006 0.004 0.008 0.001 0.003 0.007 0.003 0.006 0.007 0.439 -0.205 0.517 0.516 -0.241 0.449 -0.219 -0.239 0.328 0.189 0.011 0.011 0.028 0.011 0.000 -0.010 0.015 0.027 -0.001 0.020 0.117 0.058 0.078 0.166 0.061 0.002 0.022 0.105 0.062 0.100 0.109 0.247 0.073 0.042 0.131 0.143 -0.038 0.126 0.079 -0.027 0.051 0.083 -0.010 0.248 0.183 0.016 0.095 0.058 0.023 0.104 0.096 0.059 0.114 0.136 0.063 0.106 0.025 0.131 0.143 0.032</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.252</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.283</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.202</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">15.736</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.77425186</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.76174500</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.76799843</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6582</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3834364E-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>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="8.43311"
                        xFract="0.99918365"
                        y3="-0.05732"
                        yFract="-0.00679147"
                        z3="9.97855"
                        zFract="0.44907966"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.22136"
                        xFract="0.50016114"
                        y3="4.23126"
                        yFract="0.50133412"
                        z3="6.35705"
                        zFract="0.28609586"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.43161"
                        xFract="0.99900592"
                        y3="6.23987"
                        yFract="0.73932109"
                        z3="8.43614"
                        zFract="0.37966427"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.3522"
                        xFract="0.75263033"
                        y3="4.20427"
                        yFract="0.49813626"
                        z3="4.22412"
                        zFract="0.19010441"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.13365"
                        xFract="0.25280213"
                        y3="2.12061"
                        yFract="0.25125711"
                        z3="6.34522"
                        zFract="0.28556346"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.08324"
                        xFract="0.24682938"
                        y3="0.00766"
                        yFract="0.00090758"
                        z3="4.21953"
                        zFract="0.18989784"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.10228"
                        xFract="0.24908531"
                        y3="6.33676"
                        yFract="0.75080095"
                        z3="6.34386"
                        zFract="0.28550225"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.12474"
                        xFract="0.25174645"
                        y3="4.22123"
                        yFract="0.50014573"
                        z3="8.40155"
                        zFract="0.37810756"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="8.41895"
                        xFract="0.99750592"
                        y3="6.30955"
                        yFract="0.74757701"
                        z3="4.18708"
                        zFract="0.18843744"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="8.41826"
                        xFract="0.99742417"
                        y3="4.24346"
                        yFract="0.50277962"
                        z3="6.36457"
                        zFract="0.28643429"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="0.00199"
                        xFract="0.00023578"
                        y3="2.20236"
                        yFract="0.26094313"
                        z3="8.46369"
                        zFract="0.38090414"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.26259"
                        xFract="0.74201303"
                        y3="2.14563"
                        yFract="0.25422156"
                        z3="6.36735"
                        zFract="0.28655941"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="-0.00554"
                        xFract="-0.0006564"
                        y3="2.13229"
                        yFract="0.252641"
                        z3="4.23044"
                        zFract="0.19038884"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.16456"
                        xFract="0.49343128"
                        y3="8.42094"
                        yFract="0.99774171"
                        z3="6.33872"
                        zFract="0.28527093"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="2.18226"
                        xFract="0.25856161"
                        y3="0.00396"
                        yFract="0.00046919"
                        z3="8.46256"
                        zFract="0.38085329"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.28052"
                        xFract="0.74413744"
                        y3="4.24812"
                        yFract="0.50333175"
                        z3="8.59162"
                        zFract="0.38666157"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.21084"
                        xFract="0.49891469"
                        y3="2.12466"
                        yFract="0.25173697"
                        z3="4.20588"
                        zFract="0.18928353"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.22127"
                        xFract="0.50015047"
                        y3="6.29328"
                        yFract="0.74564929"
                        z3="8.60244"
                        zFract="0.38714851"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.21178"
                        xFract="0.49902607"
                        y3="2.1746"
                        yFract="0.25765403"
                        z3="8.59177"
                        zFract="0.38666832"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.11203"
                        xFract="0.25024052"
                        y3="4.19141"
                        yFract="0.49661256"
                        z3="4.22303"
                        zFract="0.19005536"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.27143"
                        xFract="0.74306043"
                        y3="6.2979"
                        yFract="0.74619668"
                        z3="6.41188"
                        zFract="0.28856346"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="4.23517"
                        xFract="0.50179739"
                        y3="6.30937"
                        yFract="0.74755569"
                        z3="4.19839"
                        zFract="0.18894644"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="6.26524"
                        xFract="0.74232701"
                        y3="0.02045"
                        yFract="0.00242299"
                        z3="4.18384"
                        zFract="0.18829163"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="6.15129"
                        xFract="0.72882583"
                        y3="0.0042"
                        yFract="0.00049763"
                        z3="8.49304"
                        zFract="0.38222502"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="8.38601"
                        xFract="0.99360308"
                        y3="0.00708"
                        yFract="0.00083886"
                        z3="6.20577"
                        zFract="0.27928758"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="6.3300"
                        xFract="0.7500"
                        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="8.41973"
                        xFract="0.99759834"
                        y3="2.08732"
                        yFract="0.2473128"
                        z3="6.40732"
                        zFract="0.28835824"/>
                  <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="2.03789"
                        xFract="0.24145616"
                        y3="0.01689"
                        yFract="0.00200118"
                        z3="6.41613"
                        zFract="0.28875473"/>
                  <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="0.0634"
                        xFract="0.00751185"
                        y3="8.4223"
                        yFract="0.99790284"
                        z3="4.13425"
                        zFract="0.18605986"/>
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                        id="a48"
                        x3="0.19827"
                        xFract="0.02349171"
                        y3="0.1219"
                        yFract="0.01444313"
                        z3="9.04174"
                        zFract="0.40691899"/>
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                        id="a49"
                        x3="2.1100"
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                        y3="2.1100"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a50"
                        x3="1.98974"
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                        y3="2.03823"
                        yFract="0.24149645"
                        z3="4.21402"
                        zFract="0.18964986"/>
                  <atom elementType="O"
                        id="a51"
                        x3="2.13396"
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                        y3="2.15699"
                        yFract="0.25556754"
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                        zFract="0.38131998"/>
                  <atom elementType="O"
                        id="a52"
                        x3="4.2200"
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                        y3="2.1100"
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                        yFract="0.24859716"
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                        id="a55"
                        x3="6.30022"
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                        id="a64"
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                        x3="0.00389"
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         </module>
      </module>
   </module>
</module>
