<?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>
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               <parameter dictRef="cc:subversion">
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         <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>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        yFract="0.99907837"
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                  <bond atomRefs2="a40 a52" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:ispin">
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               <parameter dictRef="v:idipol">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="9.60997"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="4.22316"
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                           yFract="0.5000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.49684597"
                           z3="6.34432"
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                           y3="6.31654"
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                           z3="8.45389"
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                           z3="8.48343"
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                           y3="2.10268"
                           yFract="0.2491327"
                           z3="6.36738"
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                           x3="2.11799"
                           xFract="0.25094668"
                           y3="8.43222"
                           yFract="0.9990782"
                           z3="4.21825"
                           zFract="0.18984023"/>
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                           yFract="0.00325948"
                           z3="6.4031"
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                           y3="0.01117"
                           yFract="0.00132346"
                           z3="8.47814"
                           zFract="0.38155446"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           y3="8.41145"
                           yFract="0.9966173"
                           z3="4.24418"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.5000"
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                           z3="2.10979"
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                           yFract="0.5000"
                           z3="2.10979"
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                           y3="2.1097"
                           yFract="0.24996445"
                           z3="4.20292"
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                           yFract="0.74652251"
                           z3="8.50206"
                           zFract="0.38263096"/>
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                           y3="2.10696"
                           yFract="0.24963981"
                           z3="8.60407"
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                           id="a23"
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                           xFract="0.00095616"
                           y3="6.33303"
                           yFract="0.750359"
                           z3="4.25485"
                           zFract="0.1914874"/>
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                           id="a24"
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                           xFract="0.74909716"
                           y3="6.31625"
                           yFract="0.74837085"
                           z3="6.39673"
                           zFract="0.28788164"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
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                           xFract="0.7500"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
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                           y3="4.2044"
                           yFract="0.49815166"
                           z3="4.25832"
                           zFract="0.19164356"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.18414"
                           xFract="0.49575118"
                           y3="4.17416"
                           yFract="0.49456872"
                           z3="6.46128"
                           zFract="0.29078668"/>
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                           id="a30"
                           x3="2.07778"
                           xFract="0.24618246"
                           y3="0.02917"
                           yFract="0.00345616"
                           z3="8.65398"
                           zFract="0.38946805"/>
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                           id="a31"
                           x3="4.16608"
                           xFract="0.49361137"
                           y3="2.09466"
                           yFract="0.24818246"
                           z3="8.66484"
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                           id="a32"
                           x3="6.33807"
                           xFract="0.75095616"
                           y3="4.20104"
                           yFract="0.49775355"
                           z3="8.52465"
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                           yFract="0.75324289"
                           z3="6.42075"
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                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
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                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
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                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
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                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.32477"
                           xFract="0.74938033"
                           y3="6.25623"
                           yFract="0.74125948"
                           z3="9.61213"
                           zFract="0.43258911"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33677"
                           xFract="0.75080213"
                           y3="4.20477"
                           yFract="0.4981955"
                           z3="4.21368"
                           zFract="0.18963456"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23309"
                           xFract="0.50155095"
                           y3="2.09712"
                           yFract="0.24847393"
                           z3="4.1803"
                           zFract="0.18813231"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00984"
                           xFract="0.00116588"
                           y3="4.19258"
                           yFract="0.49675118"
                           z3="6.33849"
                           zFract="0.28526058"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.07057"
                           xFract="0.00836137"
                           y3="6.31693"
                           yFract="0.74845142"
                           z3="8.44439"
                           zFract="0.38003555"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08486"
                           xFract="0.24702133"
                           y3="4.19695"
                           yFract="0.49726896"
                           z3="8.48541"
                           zFract="0.38188164"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.0931"
                           xFract="0.24799763"
                           y3="2.10622"
                           yFract="0.24955213"
                           z3="6.36348"
                           zFract="0.28638524"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11722"
                           xFract="0.25085545"
                           y3="8.43253"
                           yFract="0.99911493"
                           z3="4.21608"
                           zFract="0.18974257"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04839"
                           xFract="0.00573341"
                           y3="0.02728"
                           yFract="0.00323223"
                           z3="6.39733"
                           zFract="0.28790864"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35514"
                           xFract="0.75297867"
                           y3="0.07107"
                           yFract="0.00842062"
                           z3="8.45154"
                           zFract="0.38035734"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33851"
                           xFract="0.75100829"
                           y3="8.40969"
                           yFract="0.99640877"
                           z3="4.23968"
                           zFract="0.19080468"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01559"
                           xFract="0.00184716"
                           y3="2.11049"
                           yFract="0.25005806"
                           z3="4.20127"
                           zFract="0.18907606"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.11019"
                           xFract="0.48698934"
                           y3="6.29917"
                           yFract="0.74634716"
                           z3="8.47339"
                           zFract="0.38134068"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0302"
                           xFract="0.0035782"
                           y3="2.10874"
                           yFract="0.24985071"
                           z3="8.60368"
                           zFract="0.38720432"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00646"
                           xFract="0.0007654"
                           y3="6.33194"
                           yFract="0.75022986"
                           z3="4.25578"
                           zFract="0.19152925"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32299"
                           xFract="0.74916943"
                           y3="6.31966"
                           yFract="0.74877488"
                           z3="6.34604"
                           zFract="0.28560036"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14158"
                           xFract="0.25374171"
                           y3="4.20332"
                           yFract="0.4980237"
                           z3="4.25899"
                           zFract="0.19167372"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18284"
                           xFract="0.49559716"
                           y3="4.17257"
                           yFract="0.49438033"
                           z3="6.45695"
                           zFract="0.29059181"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.07646"
                           xFract="0.24602607"
                           y3="0.02926"
                           yFract="0.00346682"
                           z3="8.65385"
                           zFract="0.3894622"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.1658"
                           xFract="0.4935782"
                           y3="2.09571"
                           yFract="0.24830687"
                           z3="8.66488"
                           zFract="0.3899586"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34122"
                           xFract="0.75132938"
                           y3="4.12086"
                           yFract="0.48825355"
                           z3="8.49128"
                           zFract="0.38214581"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.09694"
                           xFract="0.24845261"
                           y3="6.35488"
                           yFract="0.75294787"
                           z3="6.41655"
                           zFract="0.28877363"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16645"
                           xFract="0.49365521"
                           y3="0.07445"
                           yFract="0.00882109"
                           z3="6.43449"
                           zFract="0.28958101"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33549"
                           xFract="0.75065047"
                           y3="2.12358"
                           yFract="0.251609"
                           z3="6.38215"
                           zFract="0.28722547"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22865"
                           xFract="0.50102488"
                           y3="6.29748"
                           yFract="0.74614692"
                           z3="4.31362"
                           zFract="0.19413231"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02476"
                           xFract="0.00293365"
                           y3="2.12176"
                           yFract="0.25139336"
                           z3="6.23729"
                           zFract="0.28070612"/>
                     <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="2.11049"
                           xFract="0.25005806"
                           y3="0.00896"
                           yFract="0.00106161"
                           z3="6.25993"
                           zFract="0.28172502"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43872"
                           xFract="0.99984834"
                           y3="8.41259"
                           yFract="0.99675237"
                           z3="4.26983"
                           zFract="0.19216157"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00127"
                           xFract="0.00015047"
                           y3="8.3487"
                           yFract="0.98918246"
                           z3="8.50413"
                           zFract="0.38272412"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24930924"
                           y3="2.11079"
                           yFract="0.2500936"
                           z3="4.24226"
                           zFract="0.19092079"/>
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                           xFract="0.24056635"
                           y3="2.20957"
                           yFract="0.26179739"
                           z3="8.43188"
                           zFract="0.37947255"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49700592"
                           y3="2.1814"
                           yFract="0.25845972"
                           z3="6.15208"
                           zFract="0.27687129"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75109834"
                           y3="0.01622"
                           yFract="0.0019218"
                           z3="6.40807"
                           zFract="0.28839199"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50166114"
                           y3="0.0710"
                           yFract="0.00841232"
                           z3="4.20991"
                           zFract="0.1894649"/>
                     <atom elementType="O"
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                           x3="4.22132"
                           xFract="0.5001564"
                           y3="-0.01351"
                           yFract="-0.00160071"
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                           zFract="0.38664086"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.36168"
                           xFract="0.75375355"
                           y3="2.09448"
                           yFract="0.24816114"
                           z3="4.18397"
                           zFract="0.18829748"/>
                     <atom elementType="O"
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                           x3="6.41229"
                           xFract="0.75975"
                           y3="2.1598"
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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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                     <bond atomRefs2="a37 a69" order="S"/>
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                     <bond atomRefs2="a40 a52" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.33986"
                           xFract="0.75116825"
                           y3="6.25755"
                           yFract="0.74141588"
                           z3="9.69606"
                           zFract="0.43636634"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33583"
                           xFract="0.75069076"
                           y3="4.21103"
                           yFract="0.4989372"
                           z3="4.20369"
                           zFract="0.18918497"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23345"
                           xFract="0.5015936"
                           y3="2.09838"
                           yFract="0.24862322"
                           z3="4.1786"
                           zFract="0.18805581"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01264"
                           xFract="0.00149763"
                           y3="4.19175"
                           yFract="0.49665284"
                           z3="6.33602"
                           zFract="0.28514941"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.11746"
                           xFract="0.01391706"
                           y3="6.31931"
                           yFract="0.74873341"
                           z3="8.43569"
                           zFract="0.37964401"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08582"
                           xFract="0.24713507"
                           y3="4.19184"
                           yFract="0.49666351"
                           z3="8.48851"
                           zFract="0.38202115"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09363"
                           xFract="0.24806043"
                           y3="2.10927"
                           yFract="0.24991351"
                           z3="6.36123"
                           zFract="0.28628398"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11634"
                           xFract="0.25075118"
                           y3="8.43276"
                           yFract="0.99914218"
                           z3="4.21433"
                           zFract="0.18966382"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04962"
                           xFract="0.00587915"
                           y3="0.02685"
                           yFract="0.00318128"
                           z3="6.39343"
                           zFract="0.28773312"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35507"
                           xFract="0.75297038"
                           y3="0.12019"
                           yFract="0.01424052"
                           z3="8.43151"
                           zFract="0.3794559"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33856"
                           xFract="0.75101422"
                           y3="8.40968"
                           yFract="0.99640758"
                           z3="4.23428"
                           zFract="0.19056166"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01481"
                           xFract="0.00175474"
                           y3="2.11146"
                           yFract="0.25017299"
                           z3="4.19983"
                           zFract="0.18901125"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.06515"
                           xFract="0.48165284"
                           y3="6.2994"
                           yFract="0.74637441"
                           z3="8.4539"
                           zFract="0.38046355"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03408"
                           xFract="0.00403791"
                           y3="2.10963"
                           yFract="0.24995616"
                           z3="8.60425"
                           zFract="0.38722997"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00543"
                           xFract="0.00064336"
                           y3="6.33061"
                           yFract="0.75007227"
                           z3="4.25565"
                           zFract="0.1915234"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3246"
                           xFract="0.74936019"
                           y3="6.32303"
                           yFract="0.74917417"
                           z3="6.30174"
                           zFract="0.28360666"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14089"
                           xFract="0.25365995"
                           y3="4.20223"
                           yFract="0.49789455"
                           z3="4.2589"
                           zFract="0.19166967"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18146"
                           xFract="0.49543365"
                           y3="4.17181"
                           yFract="0.49429028"
                           z3="6.45429"
                           zFract="0.2904721"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.07622"
                           xFract="0.24599763"
                           y3="0.03341"
                           yFract="0.00395853"
                           z3="8.65411"
                           zFract="0.3894739"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.16147"
                           xFract="0.49306517"
                           y3="2.09539"
                           yFract="0.24826896"
                           z3="8.66585"
                           zFract="0.39000225"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34073"
                           xFract="0.75127133"
                           y3="4.06891"
                           yFract="0.48209834"
                           z3="8.45697"
                           zFract="0.38060171"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.0949"
                           xFract="0.2482109"
                           y3="6.35229"
                           yFract="0.752641"
                           z3="6.4060"
                           zFract="0.28829883"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16509"
                           xFract="0.49349408"
                           y3="0.0762"
                           yFract="0.00902844"
                           z3="6.42849"
                           zFract="0.28931098"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33433"
                           xFract="0.75051303"
                           y3="2.12621"
                           yFract="0.25192062"
                           z3="6.36993"
                           zFract="0.28667552"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22791"
                           xFract="0.5009372"
                           y3="6.29551"
                           yFract="0.74591351"
                           z3="4.31014"
                           zFract="0.1939757"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.02382"
                           xFract="0.00282227"
                           y3="2.1192"
                           yFract="0.25109005"
                           z3="6.2394"
                           zFract="0.28080108"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11022"
                           xFract="0.25002607"
                           y3="0.00759"
                           yFract="0.00089929"
                           z3="6.26477"
                           zFract="0.28194284"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.43828"
                           xFract="0.99979621"
                           y3="8.41439"
                           yFract="0.99696564"
                           z3="4.27249"
                           zFract="0.19228128"/>
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                           id="a48"
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                           xFract="-0.0008981"
                           y3="8.34513"
                           yFract="0.98875948"
                           z3="8.51023"
                           zFract="0.38299865"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.2501481"
                           z3="4.24228"
                           zFract="0.19092169"/>
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                           xFract="0.24071327"
                           y3="2.20959"
                           yFract="0.26179976"
                           z3="8.4400"
                           zFract="0.37983798"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="4.1942"
                           xFract="0.49694313"
                           y3="2.17742"
                           yFract="0.25798815"
                           z3="6.15598"
                           zFract="0.2770468"/>
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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="0.75119787"
                           y3="0.00985"
                           yFract="0.00116706"
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                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36368"
                           xFract="0.75399052"
                           y3="6.26174"
                           yFract="0.74191232"
                           z3="9.78457"
                           zFract="0.44034968"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33309"
                           xFract="0.75036611"
                           y3="4.21576"
                           yFract="0.49949763"
                           z3="4.18625"
                           zFract="0.18840009"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2347"
                           xFract="0.50174171"
                           y3="2.09973"
                           yFract="0.24878318"
                           z3="4.17835"
                           zFract="0.18804455"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00555"
                           xFract="0.00065758"
                           y3="4.19086"
                           yFract="0.49654739"
                           z3="6.34454"
                           zFract="0.28553285"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.13823"
                           xFract="0.01637796"
                           y3="6.33041"
                           yFract="0.75004858"
                           z3="8.4256"
                           zFract="0.37918992"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09858"
                           xFract="0.24864692"
                           y3="4.16518"
                           yFract="0.49350474"
                           z3="8.49752"
                           zFract="0.38242664"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.0947"
                           xFract="0.2481872"
                           y3="2.1121"
                           yFract="0.25024882"
                           z3="6.36338"
                           zFract="0.28638074"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11447"
                           xFract="0.25052962"
                           y3="8.43305"
                           yFract="0.99917654"
                           z3="4.21333"
                           zFract="0.18961881"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04982"
                           xFract="0.00590284"
                           y3="0.02524"
                           yFract="0.00299052"
                           z3="6.39441"
                           zFract="0.28777723"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34046"
                           xFract="0.75123934"
                           y3="0.1569"
                           yFract="0.01859005"
                           z3="8.42484"
                           zFract="0.37915572"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33916"
                           xFract="0.75108531"
                           y3="8.4157"
                           yFract="0.99712085"
                           z3="4.22287"
                           zFract="0.19004815"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01219"
                           xFract="0.00144431"
                           y3="2.11368"
                           yFract="0.25043602"
                           z3="4.19839"
                           zFract="0.18894644"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.06308"
                           xFract="0.48140758"
                           y3="6.30628"
                           yFract="0.74718957"
                           z3="8.45718"
                           zFract="0.38061116"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05225"
                           xFract="0.00619076"
                           y3="2.10754"
                           yFract="0.24970853"
                           z3="8.60895"
                           zFract="0.38744149"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00611"
                           xFract="0.00072393"
                           y3="6.3278"
                           yFract="0.74973934"
                           z3="4.2522"
                           zFract="0.19136814"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33004"
                           xFract="0.75000474"
                           y3="6.32919"
                           yFract="0.74990403"
                           z3="6.25147"
                           zFract="0.28134428"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14024"
                           xFract="0.25358294"
                           y3="4.20031"
                           yFract="0.49766706"
                           z3="4.25609"
                           zFract="0.1915432"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.1792"
                           xFract="0.49516588"
                           y3="4.17402"
                           yFract="0.49455213"
                           z3="6.4564"
                           zFract="0.29056706"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.07971"
                           xFract="0.24641114"
                           y3="0.05438"
                           yFract="0.00644313"
                           z3="8.65606"
                           zFract="0.38956166"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.14039"
                           xFract="0.49056754"
                           y3="2.09018"
                           yFract="0.24765166"
                           z3="8.67098"
                           zFract="0.39023312"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32656"
                           xFract="0.74959242"
                           y3="4.08199"
                           yFract="0.4836481"
                           z3="8.40081"
                           zFract="0.37807426"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.0922"
                           xFract="0.247891"
                           y3="6.34776"
                           yFract="0.75210427"
                           z3="6.3668"
                           zFract="0.28653465"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16603"
                           xFract="0.49360545"
                           y3="0.0751"
                           yFract="0.0088981"
                           z3="6.42926"
                           zFract="0.28934563"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3320"
                           xFract="0.75023697"
                           y3="2.12747"
                           yFract="0.25206991"
                           z3="6.32307"
                           zFract="0.28456661"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="4.21644"
                           xFract="0.4995782"
                           y3="6.29061"
                           yFract="0.74533294"
                           z3="4.30467"
                           zFract="0.19372952"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.02007"
                           xFract="0.00237796"
                           y3="2.11467"
                           yFract="0.25055332"
                           z3="6.24266"
                           zFract="0.28094779"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.24953673"
                           y3="0.00192"
                           yFract="0.00022749"
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                           zFract="0.28232223"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           xFract="0.9996019"
                           y3="8.41632"
                           yFract="0.99719431"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.10">
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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="0.75310071"
                           y3="6.26042"
                           yFract="0.74175592"
                           z3="9.75664"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75046801"
                           y3="4.21427"
                           yFract="0.49932109"
                           z3="4.19176"
                           zFract="0.18864806"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50169431"
                           y3="2.0993"
                           yFract="0.24873223"
                           z3="4.17843"
                           zFract="0.18804815"/>
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                           id="a7"
                           x3="0.00779"
                           xFract="0.00092299"
                           y3="4.19114"
                           yFract="0.49658057"
                           z3="6.34185"
                           zFract="0.28541179"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.13168"
                           xFract="0.0156019"
                           y3="6.32691"
                           yFract="0.74963389"
                           z3="8.42879"
                           zFract="0.37933348"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09455"
                           xFract="0.24816943"
                           y3="4.17359"
                           yFract="0.49450118"
                           z3="8.49467"
                           zFract="0.38229838"/>
                     <atom elementType="Ni"
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                           x3="2.09436"
                           xFract="0.24814692"
                           y3="2.11121"
                           yFract="0.25014336"
                           z3="6.3627"
                           zFract="0.28635014"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11506"
                           xFract="0.25059953"
                           y3="8.43296"
                           yFract="0.99916588"
                           z3="4.21365"
                           zFract="0.18963321"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04976"
                           xFract="0.00589573"
                           y3="0.02575"
                           yFract="0.00305095"
                           z3="6.3941"
                           zFract="0.28776328"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34507"
                           xFract="0.75178555"
                           y3="0.14531"
                           yFract="0.01721682"
                           z3="8.42694"
                           zFract="0.37925023"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33897"
                           xFract="0.7510628"
                           y3="8.4138"
                           yFract="0.99689573"
                           z3="4.22647"
                           zFract="0.19021017"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01301"
                           xFract="0.00154147"
                           y3="2.11298"
                           yFract="0.25035308"
                           z3="4.19885"
                           zFract="0.18896715"/>
                     <atom elementType="Mg"
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                           x3="4.06373"
                           xFract="0.4814846"
                           y3="6.30411"
                           yFract="0.74693246"
                           z3="8.45615"
                           zFract="0.38056481"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04652"
                           xFract="0.00551185"
                           y3="2.1082"
                           yFract="0.24978673"
                           z3="8.60747"
                           zFract="0.38737489"/>
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                           id="a23"
                           x3="0.00589"
                           xFract="0.00069787"
                           y3="6.32869"
                           yFract="0.74984479"
                           z3="4.25329"
                           zFract="0.19141719"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32832"
                           xFract="0.74980095"
                           y3="6.32724"
                           yFract="0.74967299"
                           z3="6.26733"
                           zFract="0.28205806"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.14045"
                           xFract="0.25360782"
                           y3="4.20091"
                           yFract="0.49773815"
                           z3="4.25698"
                           zFract="0.19158326"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.17991"
                           xFract="0.49525"
                           y3="4.17332"
                           yFract="0.49446919"
                           z3="6.45574"
                           zFract="0.29053735"/>
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                           id="a30"
                           x3="2.07861"
                           xFract="0.24628081"
                           y3="0.04776"
                           yFract="0.00565877"
                           z3="8.65544"
                           zFract="0.38953375"/>
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                           id="a31"
                           x3="4.14704"
                           xFract="0.49135545"
                           y3="2.09182"
                           yFract="0.24784597"
                           z3="8.66936"
                           zFract="0.39016022"/>
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                           id="a32"
                           x3="6.33103"
                           xFract="0.75012204"
                           y3="4.07786"
                           yFract="0.48315877"
                           z3="8.41853"
                           zFract="0.37887174"/>
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                           x3="2.09305"
                           xFract="0.24799171"
                           y3="6.34919"
                           yFract="0.7522737"
                           z3="6.37917"
                           zFract="0.28709136"/>
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                           xFract="0.49357109"
                           y3="0.07545"
                           yFract="0.00893957"
                           z3="6.42902"
                           zFract="0.28933483"/>
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                           x3="6.33274"
                           xFract="0.75032464"
                           y3="2.12707"
                           yFract="0.25202251"
                           z3="6.33785"
                           zFract="0.28523177"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50000711"
                           y3="6.29216"
                           yFract="0.74551659"
                           z3="4.3064"
                           zFract="0.19380738"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00251777"
                           y3="2.1161"
                           yFract="0.25072275"
                           z3="6.24163"
                           zFract="0.28090144"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24969076"
                           y3="0.00371"
                           yFract="0.00043957"
                           z3="6.27054"
                           zFract="0.28220252"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99966351"
                           y3="8.41571"
                           yFract="0.99712204"
                           z3="4.27633"
                           zFract="0.1924541"/>
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                           yFract="0.98887915"
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                           z3="0.0000"
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                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.37158"
                           xFract="0.75492654"
                           y3="6.26135"
                           yFract="0.74186611"
                           z3="9.82881"
                           zFract="0.44234068"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33209"
                           xFract="0.75024763"
                           y3="4.21801"
                           yFract="0.49976422"
                           z3="4.18167"
                           zFract="0.18819397"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23169"
                           xFract="0.50138507"
                           y3="2.09974"
                           yFract="0.24878436"
                           z3="4.18081"
                           zFract="0.18815527"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01125"
                           xFract="0.00133294"
                           y3="4.19042"
                           yFract="0.49649526"
                           z3="6.3525"
                           zFract="0.28589109"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.11495"
                           xFract="0.01361967"
                           y3="6.33277"
                           yFract="0.7503282"
                           z3="8.42976"
                           zFract="0.37937714"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10009"
                           xFract="0.24882583"
                           y3="4.17288"
                           yFract="0.49441706"
                           z3="8.49898"
                           zFract="0.38249235"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09366"
                           xFract="0.24806398"
                           y3="2.11004"
                           yFract="0.25000474"
                           z3="6.36406"
                           zFract="0.28641134"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11451"
                           xFract="0.25053436"
                           y3="8.43543"
                           yFract="0.99945853"
                           z3="4.21558"
                           zFract="0.18972007"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04757"
                           xFract="0.00563626"
                           y3="0.02604"
                           yFract="0.00308531"
                           z3="6.39942"
                           zFract="0.2880027"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33475"
                           xFract="0.7505628"
                           y3="0.1162"
                           yFract="0.01376777"
                           z3="8.43355"
                           zFract="0.3795477"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33858"
                           xFract="0.75101659"
                           y3="8.41528"
                           yFract="0.99707109"
                           z3="4.22023"
                           zFract="0.18992934"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01436"
                           xFract="0.00170142"
                           y3="2.1144"
                           yFract="0.25052133"
                           z3="4.19993"
                           zFract="0.18901575"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.08667"
                           xFract="0.48420261"
                           y3="6.30929"
                           yFract="0.74754621"
                           z3="8.46976"
                           zFract="0.38117732"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04657"
                           xFract="0.00551777"
                           y3="2.10329"
                           yFract="0.24920498"
                           z3="8.61297"
                           zFract="0.38762241"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00493"
                           xFract="0.00058412"
                           y3="6.32746"
                           yFract="0.74969905"
                           z3="4.25057"
                           zFract="0.19129478"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33354"
                           xFract="0.75041943"
                           y3="6.33285"
                           yFract="0.75033768"
                           z3="6.25536"
                           zFract="0.28151935"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1399"
                           xFract="0.25354265"
                           y3="4.1979"
                           yFract="0.49738152"
                           z3="4.25553"
                           zFract="0.191518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17744"
                           xFract="0.49495735"
                           y3="4.17451"
                           yFract="0.49461019"
                           z3="6.45903"
                           zFract="0.29068542"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08098"
                           xFract="0.24656161"
                           y3="0.05884"
                           yFract="0.00697156"
                           z3="8.65704"
                           zFract="0.38960576"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.14005"
                           xFract="0.49052725"
                           y3="2.08856"
                           yFract="0.24745972"
                           z3="8.67482"
                           zFract="0.39040594"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31937"
                           xFract="0.74874052"
                           y3="4.08358"
                           yFract="0.48383649"
                           z3="8.40537"
                           zFract="0.37827948"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.09294"
                           xFract="0.24797867"
                           y3="6.34563"
                           yFract="0.7518519"
                           z3="6.36449"
                           zFract="0.28643069"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16677"
                           xFract="0.49369313"
                           y3="0.07249"
                           yFract="0.00858886"
                           z3="6.43313"
                           zFract="0.2895198"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33253"
                           xFract="0.75029976"
                           y3="2.12383"
                           yFract="0.25163863"
                           z3="6.31536"
                           zFract="0.28421962"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21971"
                           xFract="0.49996564"
                           y3="6.28995"
                           yFract="0.74525474"
                           z3="4.30105"
                           zFract="0.19356661"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01984"
                           xFract="0.00235071"
                           y3="2.11668"
                           yFract="0.25079147"
                           z3="6.24189"
                           zFract="0.28091314"/>
                     <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="2.1054"
                           xFract="0.24945498"
                           y3="0.00096"
                           yFract="0.00011374"
                           z3="6.27176"
                           zFract="0.28225743"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43794"
                           xFract="0.99975592"
                           y3="8.41386"
                           yFract="0.99690284"
                           z3="4.27697"
                           zFract="0.1924829"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01284"
                           xFract="0.00152133"
                           y3="8.34848"
                           yFract="0.9891564"
                           z3="8.50774"
                           zFract="0.38288659"/>
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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="0.24916114"
                           y3="2.11193"
                           yFract="0.25022867"
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                           zFract="0.1909523"/>
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                           xFract="0.24164929"
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                           yFract="0.26158768"
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                           zFract="0.3804964"/>
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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="0.7500"
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                     <bond atomRefs2="a40 a52" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.37404"
                           xFract="0.75521801"
                           y3="6.26179"
                           yFract="0.74191825"
                           z3="9.83856"
                           zFract="0.44277948"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.33163"
                           xFract="0.75019313"
                           y3="4.21956"
                           yFract="0.49994787"
                           z3="4.17881"
                           zFract="0.18806526"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23052"
                           xFract="0.50124645"
                           y3="2.09996"
                           yFract="0.24881043"
                           z3="4.18171"
                           zFract="0.18819577"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01234"
                           xFract="0.00146209"
                           y3="4.19031"
                           yFract="0.49648223"
                           z3="6.35609"
                           zFract="0.28605266"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.10923"
                           xFract="0.01294194"
                           y3="6.33337"
                           yFract="0.75039929"
                           z3="8.4310"
                           zFract="0.37943294"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10123"
                           xFract="0.2489609"
                           y3="4.17484"
                           yFract="0.49464929"
                           z3="8.50014"
                           zFract="0.38254455"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09335"
                           xFract="0.24802725"
                           y3="2.10929"
                           yFract="0.24991588"
                           z3="6.36466"
                           zFract="0.28643834"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11444"
                           xFract="0.25052607"
                           y3="8.43637"
                           yFract="0.99956991"
                           z3="4.21644"
                           zFract="0.18975878"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04706"
                           xFract="0.00557583"
                           y3="0.02641"
                           yFract="0.00312915"
                           z3="6.40114"
                           zFract="0.28808011"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33196"
                           xFract="0.75023223"
                           y3="0.10509"
                           yFract="0.01245142"
                           z3="8.43602"
                           zFract="0.37965887"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33837"
                           xFract="0.75099171"
                           y3="8.41525"
                           yFract="0.99706754"
                           z3="4.21796"
                           zFract="0.18982718"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01514"
                           xFract="0.00179384"
                           y3="2.11496"
                           yFract="0.25058768"
                           z3="4.2004"
                           zFract="0.1890369"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.09406"
                           xFract="0.4850782"
                           y3="6.31031"
                           yFract="0.74766706"
                           z3="8.47426"
                           zFract="0.38137984"/>
                     <atom elementType="Cu"
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                           x3="0.04505"
                           xFract="0.00533768"
                           y3="2.10174"
                           yFract="0.24902133"
                           z3="8.61507"
                           zFract="0.38771692"/>
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                           id="a23"
                           x3="0.00428"
                           xFract="0.00050711"
                           y3="6.3271"
                           yFract="0.7496564"
                           z3="4.24977"
                           zFract="0.19125878"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33551"
                           xFract="0.75065284"
                           y3="6.3343"
                           yFract="0.75050948"
                           z3="6.25319"
                           zFract="0.28142169"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.1397"
                           xFract="0.25351896"
                           y3="4.19683"
                           yFract="0.49725474"
                           z3="4.25524"
                           zFract="0.19150495"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17655"
                           xFract="0.4948519"
                           y3="4.17478"
                           yFract="0.49464218"
                           z3="6.46015"
                           zFract="0.29073582"/>
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                           id="a30"
                           x3="2.08162"
                           xFract="0.24663744"
                           y3="0.0615"
                           yFract="0.00728673"
                           z3="8.65751"
                           zFract="0.38962691"/>
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                           id="a31"
                           x3="4.13924"
                           xFract="0.49043128"
                           y3="2.08812"
                           yFract="0.24740758"
                           z3="8.67691"
                           zFract="0.3905"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31528"
                           xFract="0.74825592"
                           y3="4.08453"
                           yFract="0.48394905"
                           z3="8.40424"
                           zFract="0.37822862"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.09316"
                           xFract="0.24800474"
                           y3="6.34448"
                           yFract="0.75171564"
                           z3="6.36222"
                           zFract="0.28632853"/>
                     <atom elementType="Zn"
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                           x3="4.16657"
                           xFract="0.49366943"
                           y3="0.07149"
                           yFract="0.00847038"
                           z3="6.4341"
                           zFract="0.28956346"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3327"
                           xFract="0.75031991"
                           y3="2.12283"
                           yFract="0.25152014"
                           z3="6.30983"
                           zFract="0.28397075"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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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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                           x3="4.22022"
                           xFract="0.50002607"
                           y3="6.2894"
                           yFract="0.74518957"
                           z3="4.29889"
                           zFract="0.1934694"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01949"
                           xFract="0.00230924"
                           y3="2.11715"
                           yFract="0.25084716"
                           z3="6.24183"
                           zFract="0.28091044"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.10493"
                           xFract="0.24939929"
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                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.3767"
                           xFract="0.75553318"
                           y3="6.26227"
                           yFract="0.74197512"
                           z3="9.84916"
                           zFract="0.44325653"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33113"
                           xFract="0.75013389"
                           y3="4.22125"
                           yFract="0.5001481"
                           z3="4.1757"
                           zFract="0.18792529"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22924"
                           xFract="0.50109479"
                           y3="2.10019"
                           yFract="0.24883768"
                           z3="4.18269"
                           zFract="0.18823987"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01351"
                           xFract="0.00160071"
                           y3="4.1902"
                           yFract="0.49646919"
                           z3="6.35999"
                           zFract="0.28622817"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.10302"
                           xFract="0.01220616"
                           y3="6.33403"
                           yFract="0.75047749"
                           z3="8.43234"
                           zFract="0.37949325"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10247"
                           xFract="0.24910782"
                           y3="4.17696"
                           yFract="0.49490047"
                           z3="8.5014"
                           zFract="0.38260126"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09302"
                           xFract="0.24798815"
                           y3="2.10847"
                           yFract="0.24981872"
                           z3="6.36531"
                           zFract="0.2864676"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11437"
                           xFract="0.25051777"
                           y3="8.43738"
                           yFract="0.99968957"
                           z3="4.21736"
                           zFract="0.18980018"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04651"
                           xFract="0.00551066"
                           y3="0.02681"
                           yFract="0.00317654"
                           z3="6.4030"
                           zFract="0.28816382"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32892"
                           xFract="0.74987204"
                           y3="0.09301"
                           yFract="0.01102014"
                           z3="8.4387"
                           zFract="0.37977948"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33815"
                           xFract="0.75096564"
                           y3="8.41521"
                           yFract="0.9970628"
                           z3="4.21549"
                           zFract="0.18971602"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01598"
                           xFract="0.00189336"
                           y3="2.11557"
                           yFract="0.25065995"
                           z3="4.20092"
                           zFract="0.18906031"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.10209"
                           xFract="0.48602962"
                           y3="6.31141"
                           yFract="0.74779739"
                           z3="8.47914"
                           zFract="0.38159946"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04341"
                           xFract="0.00514336"
                           y3="2.10007"
                           yFract="0.24882346"
                           z3="8.61735"
                           zFract="0.38781953"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00357"
                           xFract="0.00042299"
                           y3="6.32672"
                           yFract="0.74961137"
                           z3="4.2489"
                           zFract="0.19121962"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33765"
                           xFract="0.7509064"
                           y3="6.33588"
                           yFract="0.75069668"
                           z3="6.25083"
                           zFract="0.28131548"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13949"
                           xFract="0.25349408"
                           y3="4.19566"
                           yFract="0.49711611"
                           z3="4.25492"
                           zFract="0.19149055"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17559"
                           xFract="0.49473815"
                           y3="4.17508"
                           yFract="0.49467773"
                           z3="6.46136"
                           zFract="0.29079028"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08231"
                           xFract="0.24671919"
                           y3="0.06439"
                           yFract="0.00762915"
                           z3="8.65802"
                           zFract="0.38964986"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.13837"
                           xFract="0.4903282"
                           y3="2.08765"
                           yFract="0.2473519"
                           z3="8.67919"
                           zFract="0.39060261"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31083"
                           xFract="0.74772867"
                           y3="4.08556"
                           yFract="0.48407109"
                           z3="8.40301"
                           zFract="0.37817327"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.0934"
                           xFract="0.24803318"
                           y3="6.34322"
                           yFract="0.75156635"
                           z3="6.35976"
                           zFract="0.28621782"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16635"
                           xFract="0.49364336"
                           y3="0.07039"
                           yFract="0.00834005"
                           z3="6.43514"
                           zFract="0.28961026"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33288"
                           xFract="0.75034123"
                           y3="2.12174"
                           yFract="0.251391"
                           z3="6.30382"
                           zFract="0.28370027"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22077"
                           xFract="0.50009123"
                           y3="6.2888"
                           yFract="0.74511848"
                           z3="4.29654"
                           zFract="0.19336364"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01912"
                           xFract="0.0022654"
                           y3="2.11767"
                           yFract="0.25090877"
                           z3="6.24175"
                           zFract="0.28090684"/>
                     <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="2.10443"
                           xFract="0.24934005"
                           y3="-0.00075"
                           yFract="-0.00008886"
                           z3="6.27115"
                           zFract="0.28222997"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43888"
                           xFract="0.9998673"
                           y3="8.4120"
                           yFract="0.99668246"
                           z3="4.2766"
                           zFract="0.19246625"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02141"
                           xFract="0.00253673"
                           y3="8.35007"
                           yFract="0.98934479"
                           z3="8.5042"
                           zFract="0.38272727"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24914573"
                           y3="2.11242"
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                           z3="4.2440"
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                           xFract="0.24201777"
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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="0.49730095"
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                           yFract="0.2577654"
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                           xFract="0.2500"
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                           xFract="0.23393009"
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                           yFract="0.4972654"
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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.16">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75583294"
                           y3="6.26159"
                           yFract="0.74189455"
                           z3="9.8641"
                           zFract="0.44392889"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.22263"
                           yFract="0.50031161"
                           z3="4.17456"
                           zFract="0.18787399"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.50098341"
                           y3="2.10058"
                           yFract="0.24888389"
                           z3="4.1832"
                           zFract="0.18826283"/>
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                           x3="0.01351"
                           xFract="0.00160071"
                           y3="4.1903"
                           yFract="0.49648104"
                           z3="6.36194"
                           zFract="0.28631593"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.10099"
                           xFract="0.01196564"
                           y3="6.33259"
                           yFract="0.75030687"
                           z3="8.43414"
                           zFract="0.37957426"/>
                     <atom elementType="Ni"
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                           x3="2.1024"
                           xFract="0.24909953"
                           y3="4.17977"
                           yFract="0.49523341"
                           z3="8.50181"
                           zFract="0.38261971"/>
                     <atom elementType="Ni"
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                           x3="2.09283"
                           xFract="0.24796564"
                           y3="2.10767"
                           yFract="0.24972393"
                           z3="6.36616"
                           zFract="0.28650585"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11442"
                           xFract="0.2505237"
                           y3="8.4379"
                           yFract="0.99975118"
                           z3="4.21795"
                           zFract="0.18982673"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04671"
                           xFract="0.00553436"
                           y3="0.02738"
                           yFract="0.00324408"
                           z3="6.40364"
                           zFract="0.28819262"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32821"
                           xFract="0.74978791"
                           y3="0.0872"
                           yFract="0.01033175"
                           z3="8.44029"
                           zFract="0.37985104"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33802"
                           xFract="0.75095024"
                           y3="8.41463"
                           yFract="0.99699408"
                           z3="4.21361"
                           zFract="0.18963141"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a18"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01669"
                           xFract="0.00197749"
                           y3="2.11608"
                           yFract="0.25072038"
                           z3="4.20121"
                           zFract="0.18907336"/>
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                           xFract="0.48640877"
                           y3="6.31087"
                           yFract="0.74773341"
                           z3="8.48169"
                           zFract="0.38171422"/>
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                           x3="0.04116"
                           xFract="0.00487678"
                           y3="2.0995"
                           yFract="0.24875592"
                           z3="8.6190"
                           zFract="0.38789379"/>
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                           x3="0.00277"
                           xFract="0.0003282"
                           y3="6.32655"
                           yFract="0.74959123"
                           z3="4.24859"
                           zFract="0.19120567"/>
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                           x3="6.33921"
                           xFract="0.75109123"
                           y3="6.33595"
                           yFract="0.75070498"
                           z3="6.25096"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25347512"
                           y3="4.19503"
                           yFract="0.49704147"
                           z3="4.25505"
                           zFract="0.1914964"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.17498"
                           xFract="0.49466588"
                           y3="4.17508"
                           yFract="0.49467773"
                           z3="6.46192"
                           zFract="0.29081548"/>
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                           x3="2.08239"
                           xFract="0.24672867"
                           y3="0.06479"
                           yFract="0.00767654"
                           z3="8.6582"
                           zFract="0.38965797"/>
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                           xFract="0.49048697"
                           y3="2.0884"
                           yFract="0.24744076"
                           z3="8.68091"
                           zFract="0.39068002"/>
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                           x3="6.30792"
                           xFract="0.74738389"
                           y3="4.08546"
                           yFract="0.48405924"
                           z3="8.4056"
                           zFract="0.37828983"/>
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                           xFract="0.24808175"
                           y3="6.34255"
                           yFract="0.75148697"
                           z3="6.3614"
                           zFract="0.28629163"/>
                     <atom elementType="Zn"
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                           xFract="0.49352014"
                           y3="0.06986"
                           yFract="0.00827725"
                           z3="6.43477"
                           zFract="0.28959361"/>
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                           xFract="0.75038507"
                           y3="2.12151"
                           yFract="0.25136374"
                           z3="6.30269"
                           zFract="0.28364941"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5001481"
                           y3="6.28862"
                           yFract="0.74509716"
                           z3="4.29465"
                           zFract="0.19327858"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="0.0000"
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                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a23 a47" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.38921"
                           xFract="0.7570154"
                           y3="6.2589"
                           yFract="0.74157583"
                           z3="9.92304"
                           zFract="0.44658146"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3302"
                           xFract="0.7500237"
                           y3="4.22808"
                           yFract="0.50095735"
                           z3="4.17006"
                           zFract="0.18767147"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22458"
                           xFract="0.50054265"
                           y3="2.10214"
                           yFract="0.24906872"
                           z3="4.1852"
                           zFract="0.18835284"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01353"
                           xFract="0.00160308"
                           y3="4.19065"
                           yFract="0.49652251"
                           z3="6.36964"
                           zFract="0.28666247"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09297"
                           xFract="0.0110154"
                           y3="6.32694"
                           yFract="0.74963744"
                           z3="8.44121"
                           zFract="0.37989244"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10214"
                           xFract="0.24906872"
                           y3="4.19083"
                           yFract="0.49654384"
                           z3="8.50339"
                           zFract="0.38269082"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09206"
                           xFract="0.24787441"
                           y3="2.10452"
                           yFract="0.24935071"
                           z3="6.36951"
                           zFract="0.28665662"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11462"
                           xFract="0.25054739"
                           y3="8.43996"
                           yFract="0.99999526"
                           z3="4.22027"
                           zFract="0.18993114"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04753"
                           xFract="0.00563152"
                           y3="0.0296"
                           yFract="0.00350711"
                           z3="6.40613"
                           zFract="0.28830468"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32538"
                           xFract="0.74945261"
                           y3="0.06426"
                           yFract="0.00761374"
                           z3="8.44655"
                           zFract="0.38013276"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33753"
                           xFract="0.75089218"
                           y3="8.41232"
                           yFract="0.99672038"
                           z3="4.20617"
                           zFract="0.18929658"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01949"
                           xFract="0.00230924"
                           y3="2.1181"
                           yFract="0.25095972"
                           z3="4.20238"
                           zFract="0.18912601"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.11791"
                           xFract="0.48790403"
                           y3="6.30873"
                           yFract="0.74747986"
                           z3="8.49176"
                           zFract="0.38216742"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03231"
                           xFract="0.0038282"
                           y3="2.09725"
                           yFract="0.24848934"
                           z3="8.6255"
                           zFract="0.38818632"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00036"
                           xFract="-0.00004265"
                           y3="6.32591"
                           yFract="0.7495154"
                           z3="4.24736"
                           zFract="0.19115032"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3454"
                           xFract="0.75182464"
                           y3="6.33626"
                           yFract="0.75074171"
                           z3="6.25148"
                           zFract="0.28134473"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13871"
                           xFract="0.25340166"
                           y3="4.19254"
                           yFract="0.49674645"
                           z3="4.25554"
                           zFract="0.19151845"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17261"
                           xFract="0.49438507"
                           y3="4.17505"
                           yFract="0.49467417"
                           z3="6.46414"
                           zFract="0.29091539"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08267"
                           xFract="0.24676185"
                           y3="0.06638"
                           yFract="0.00786493"
                           z3="8.6589"
                           zFract="0.38968947"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.14501"
                           xFract="0.49111493"
                           y3="2.09135"
                           yFract="0.24779028"
                           z3="8.68768"
                           zFract="0.3909847"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29644"
                           xFract="0.7460237"
                           y3="4.08508"
                           yFract="0.48401422"
                           z3="8.41583"
                           zFract="0.37875023"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.09542"
                           xFract="0.24827251"
                           y3="6.33988"
                           yFract="0.75117062"
                           z3="6.36785"
                           zFract="0.28658191"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16121"
                           xFract="0.49303436"
                           y3="0.06777"
                           yFract="0.00802962"
                           z3="6.43331"
                           zFract="0.2895279"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33471"
                           xFract="0.75055806"
                           y3="2.12063"
                           yFract="0.25125948"
                           z3="6.29822"
                           zFract="0.28344824"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22313"
                           xFract="0.50037085"
                           y3="6.28791"
                           yFract="0.74501303"
                           z3="4.2872"
                           zFract="0.19294329"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01831"
                           xFract="0.00216943"
                           y3="2.11993"
                           yFract="0.25117654"
                           z3="6.24099"
                           zFract="0.28087264"/>
                     <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="2.10383"
                           xFract="0.24926896"
                           y3="-0.00365"
                           yFract="-0.00043246"
                           z3="6.26646"
                           zFract="0.2820189"/>
                     <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="0.00096"
                           xFract="0.00011374"
                           y3="8.40792"
                           yFract="0.99619905"
                           z3="4.27442"
                           zFract="0.19236814"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02701"
                           xFract="0.00320024"
                           y3="8.35159"
                           yFract="0.98952488"
                           z3="8.4983"
                           zFract="0.38246175"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24913744"
                           y3="2.11378"
                           yFract="0.25044787"
                           z3="4.24728"
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                           xFract="0.24210782"
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                           yFract="0.26145142"
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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="0.49749763"
                           y3="2.17797"
                           yFract="0.25805332"
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                           zFract="0.27761026"/>
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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="0.75184597"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50100948"
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                           yFract="0.00714929"
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                           xFract="0.49518602"
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                           yFract="0.00016114"
                           z3="8.57225"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75399408"
                           y3="2.09202"
                           yFract="0.24786967"
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                           zFract="0.18823897"/>
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                           xFract="0.76204265"
                           y3="2.10992"
                           yFract="0.24999052"
                           z3="8.58633"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="8.37353"
                           xFract="0.99212441"
                           y3="6.31374"
                           yFract="0.74807346"
                           z3="6.42271"
                           zFract="0.28905086"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="1.98124"
                           xFract="0.23474408"
                           y3="4.19754"
                           yFract="0.49733886"
                           z3="6.36903"
                           zFract="0.28663501"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.19">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.7571564"
                           y3="6.25779"
                           yFract="0.74144431"
                           z3="9.94073"
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                           yFract="0.5000"
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                           y3="4.2294"
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                           zFract="0.18767642"/>
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                           xFract="0.7500"
                           y3="4.2200"
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                           yFract="0.24922156"
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                           x3="0.01163"
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                           y3="4.19114"
                           yFract="0.49658057"
                           z3="6.37026"
                           zFract="0.28669037"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.01126066"
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                           yFract="0.74923104"
                           z3="8.44435"
                           zFract="0.38003375"/>
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                           y3="4.19067"
                           yFract="0.49652488"
                           z3="8.50306"
                           zFract="0.38267597"/>
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                           xFract="0.24786967"
                           y3="2.10378"
                           yFract="0.24926303"
                           z3="6.37227"
                           zFract="0.28678083"/>
                     <atom elementType="Mg"
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                           x3="2.11462"
                           xFract="0.25054739"
                           y3="8.43963"
                           yFract="0.99995616"
                           z3="4.22003"
                           zFract="0.18992034"/>
                     <atom elementType="Mg"
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                           xFract="0.0057346"
                           y3="0.03046"
                           yFract="0.003609"
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                           y3="0.06261"
                           yFract="0.00741825"
                           z3="8.44808"
                           zFract="0.38020162"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.75089692"
                           y3="8.41146"
                           yFract="0.99661848"
                           z3="4.20381"
                           zFract="0.18919037"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           x3="0.0000"
                           xFract="0.0000"
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                           y3="2.11913"
                           yFract="0.25108175"
                           z3="4.20239"
                           zFract="0.18912646"/>
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                           y3="6.30622"
                           yFract="0.74718246"
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                           zFract="0.38229838"/>
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                           y3="2.09776"
                           yFract="0.24854976"
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                           zFract="0.38828803"/>
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                           y3="6.33472"
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                           yFract="0.49673697"
                           z3="4.2566"
                           zFract="0.19156616"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49433057"
                           y3="4.17499"
                           yFract="0.49466706"
                           z3="6.46388"
                           zFract="0.29090369"/>
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                           xFract="0.24665758"
                           y3="0.0653"
                           yFract="0.00773697"
                           z3="8.65873"
                           zFract="0.38968182"/>
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                           y3="2.0935"
                           yFract="0.24804502"
                           z3="8.69031"
                           zFract="0.39110306"/>
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                           xFract="0.74555213"
                           y3="4.08554"
                           yFract="0.48406872"
                           z3="8.42197"
                           zFract="0.37902655"/>
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                           xFract="0.24839573"
                           y3="6.33931"
                           yFract="0.75110308"
                           z3="6.37321"
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                           y3="0.06749"
                           yFract="0.00799645"
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                           y3="2.12138"
                           yFract="0.25134834"
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                     <bond atomRefs2="a24 a75" order="S"/>
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                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
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                     <bond atomRefs2="a26 a59" order="S"/>
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                     <bond atomRefs2="a27 a65" order="S"/>
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                     <bond atomRefs2="a30 a51" order="S"/>
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                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
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                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.39111"
                           xFract="0.75724052"
                           y3="6.25714"
                           yFract="0.7413673"
                           z3="9.95121"
                           zFract="0.44784923"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32943"
                           xFract="0.74993246"
                           y3="4.23018"
                           yFract="0.50120616"
                           z3="4.17024"
                           zFract="0.18767957"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22407"
                           xFract="0.50048223"
                           y3="2.10419"
                           yFract="0.24931161"
                           z3="4.18524"
                           zFract="0.18835464"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0105"
                           xFract="0.00124408"
                           y3="4.19142"
                           yFract="0.49661374"
                           z3="6.37063"
                           zFract="0.28670702"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09627"
                           xFract="0.0114064"
                           y3="6.32148"
                           yFract="0.74899052"
                           z3="8.44621"
                           zFract="0.38011746"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10067"
                           xFract="0.24889455"
                           y3="4.19058"
                           yFract="0.49651422"
                           z3="8.50286"
                           zFract="0.38266697"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.0920"
                           xFract="0.2478673"
                           y3="2.10334"
                           yFract="0.2492109"
                           z3="6.3739"
                           zFract="0.28685419"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11461"
                           xFract="0.25054621"
                           y3="8.43943"
                           yFract="0.99993246"
                           z3="4.21989"
                           zFract="0.18991404"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04891"
                           xFract="0.00579502"
                           y3="0.03097"
                           yFract="0.00366943"
                           z3="6.40524"
                           zFract="0.28826463"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32713"
                           xFract="0.74965995"
                           y3="0.06162"
                           yFract="0.00730095"
                           z3="8.4490"
                           zFract="0.38024302"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3376"
                           xFract="0.75090047"
                           y3="8.41094"
                           yFract="0.99655687"
                           z3="4.2024"
                           zFract="0.18912691"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02002"
                           xFract="0.00237204"
                           y3="2.11973"
                           yFract="0.25115284"
                           z3="4.2024"
                           zFract="0.18912691"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1191"
                           xFract="0.48804502"
                           y3="6.30474"
                           yFract="0.74700711"
                           z3="8.49639"
                           zFract="0.38237579"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02884"
                           xFract="0.00341706"
                           y3="2.09806"
                           yFract="0.24858531"
                           z3="8.6291"
                           zFract="0.38834833"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00211"
                           xFract="-0.00025"
                           y3="6.32595"
                           yFract="0.74952014"
                           z3="4.24785"
                           zFract="0.19117237"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34839"
                           xFract="0.75217891"
                           y3="6.33381"
                           yFract="0.75045142"
                           z3="6.25672"
                           zFract="0.28158056"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13827"
                           xFract="0.25334953"
                           y3="4.19242"
                           yFract="0.49673223"
                           z3="4.25723"
                           zFract="0.19159451"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17188"
                           xFract="0.49429858"
                           y3="4.17495"
                           yFract="0.49466232"
                           z3="6.46373"
                           zFract="0.29089694"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08127"
                           xFract="0.24659597"
                           y3="0.06466"
                           yFract="0.00766114"
                           z3="8.65862"
                           zFract="0.38967687"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.1512"
                           xFract="0.49184834"
                           y3="2.09477"
                           yFract="0.2481955"
                           z3="8.69187"
                           zFract="0.39117327"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.2901"
                           xFract="0.74527251"
                           y3="4.08582"
                           yFract="0.4841019"
                           z3="8.4256"
                           zFract="0.37918992"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.09707"
                           xFract="0.24846801"
                           y3="6.33898"
                           yFract="0.75106398"
                           z3="6.37639"
                           zFract="0.28696625"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.15768"
                           xFract="0.49261611"
                           y3="0.06733"
                           yFract="0.00797749"
                           z3="6.4291"
                           zFract="0.28933843"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33578"
                           xFract="0.75068483"
                           y3="2.12182"
                           yFract="0.25140047"
                           z3="6.30146"
                           zFract="0.28359406"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22151"
                           xFract="0.50017891"
                           y3="6.28763"
                           yFract="0.74497986"
                           z3="4.28366"
                           zFract="0.19278398"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01726"
                           xFract="0.00204502"
                           y3="2.12043"
                           yFract="0.25123578"
                           z3="6.24055"
                           zFract="0.28085284"/>
                     <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="2.10305"
                           xFract="0.24917654"
                           y3="-0.00614"
                           yFract="-0.00072749"
                           z3="6.26291"
                           zFract="0.28185914"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.00129"
                           xFract="0.00015284"
                           y3="8.40626"
                           yFract="0.99600237"
                           z3="4.27312"
                           zFract="0.19230963"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02446"
                           xFract="0.0028981"
                           y3="8.35011"
                           yFract="0.98934953"
                           z3="8.49723"
                           zFract="0.38241359"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.249109"
                           y3="2.1147"
                           yFract="0.25055687"
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                           zFract="0.19125743"/>
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                           xFract="0.24160308"
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                           yFract="0.26199289"
                           z3="8.45988"
                           zFract="0.38073267"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49765877"
                           y3="2.17908"
                           yFract="0.25818483"
                           z3="6.16873"
                           zFract="0.27762061"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75165521"
                           y3="-0.02992"
                           yFract="-0.00354502"
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                           zFract="0.28702115"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50087678"
                           y3="0.06109"
                           yFract="0.00723815"
                           z3="4.21421"
                           zFract="0.18965842"/>
                     <atom elementType="O"
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                           xFract="0.49478081"
                           y3="0.00489"
                           yFract="0.00057938"
                           z3="8.56693"
                           zFract="0.38555041"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.36379"
                           xFract="0.75400355"
                           y3="2.09232"
                           yFract="0.24790521"
                           z3="4.18067"
                           zFract="0.18814896"/>
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                           x3="6.43157"
                           xFract="0.76203436"
                           y3="2.10129"
                           yFract="0.24896801"
                           z3="8.57827"
                           zFract="0.38606076"/>
                     <atom elementType="O"
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                           x3="0.0000"
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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="8.43916"
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                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
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                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
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                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" 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.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.39687"
                           xFract="0.75792299"
                           y3="6.25277"
                           yFract="0.74084953"
                           z3="10.01856"
                           zFract="0.45088029"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32799"
                           xFract="0.74976185"
                           y3="4.23302"
                           yFract="0.50154265"
                           z3="4.17153"
                           zFract="0.18773762"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22413"
                           xFract="0.50048934"
                           y3="2.10793"
                           yFract="0.24975474"
                           z3="4.18489"
                           zFract="0.18833888"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00514"
                           xFract="0.000609"
                           y3="4.19299"
                           yFract="0.49679976"
                           z3="6.37081"
                           zFract="0.28671512"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.10374"
                           xFract="0.01229147"
                           y3="6.31348"
                           yFract="0.74804265"
                           z3="8.45481"
                           zFract="0.3805045"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09803"
                           xFract="0.24858175"
                           y3="4.18655"
                           yFract="0.49603673"
                           z3="8.5012"
                           zFract="0.38259226"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09191"
                           xFract="0.24785664"
                           y3="2.10191"
                           yFract="0.24904147"
                           z3="6.38194"
                           zFract="0.28721602"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11434"
                           xFract="0.25051422"
                           y3="8.43771"
                           yFract="0.99972867"
                           z3="4.21818"
                           zFract="0.18983708"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.05084"
                           xFract="0.0060237"
                           y3="0.03288"
                           yFract="0.00389573"
                           z3="6.40309"
                           zFract="0.28816787"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33112"
                           xFract="0.7501327"
                           y3="0.06025"
                           yFract="0.00713863"
                           z3="8.45359"
                           zFract="0.38044959"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33786"
                           xFract="0.75093128"
                           y3="8.40899"
                           yFract="0.99632583"
                           z3="4.19744"
                           zFract="0.18890369"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02021"
                           xFract="0.00239455"
                           y3="2.12261"
                           yFract="0.25149408"
                           z3="4.20219"
                           zFract="0.18911746"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.12047"
                           xFract="0.48820735"
                           y3="6.29781"
                           yFract="0.74618602"
                           z3="8.50508"
                           zFract="0.38276688"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0244"
                           xFract="0.002891"
                           y3="2.09999"
                           yFract="0.24881398"
                           z3="8.63474"
                           zFract="0.38860216"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00468"
                           xFract="-0.0005545"
                           y3="6.3263"
                           yFract="0.74956161"
                           z3="4.24934"
                           zFract="0.19123942"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35292"
                           xFract="0.75271564"
                           y3="6.32935"
                           yFract="0.74992299"
                           z3="6.26869"
                           zFract="0.28211926"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13747"
                           xFract="0.25325474"
                           y3="4.19278"
                           yFract="0.49677488"
                           z3="4.26072"
                           zFract="0.19175158"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17111"
                           xFract="0.49420735"
                           y3="4.17502"
                           yFract="0.49467062"
                           z3="6.46198"
                           zFract="0.29081818"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.07828"
                           xFract="0.24624171"
                           y3="0.06122"
                           yFract="0.00725355"
                           z3="8.65768"
                           zFract="0.38963456"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.16202"
                           xFract="0.49313033"
                           y3="2.09994"
                           yFract="0.24880806"
                           z3="8.69869"
                           zFract="0.3914802"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28029"
                           xFract="0.74411019"
                           y3="4.08702"
                           yFract="0.48424408"
                           z3="8.44266"
                           zFract="0.3799577"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10015"
                           xFract="0.24883294"
                           y3="6.33782"
                           yFract="0.75092654"
                           z3="6.39096"
                           zFract="0.28762196"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.15237"
                           xFract="0.49198697"
                           y3="0.06688"
                           yFract="0.00792417"
                           z3="6.42124"
                           zFract="0.2889847"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33749"
                           xFract="0.75088744"
                           y3="2.12405"
                           yFract="0.25166469"
                           z3="6.30916"
                           zFract="0.28394059"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21807"
                           xFract="0.49977133"
                           y3="6.28707"
                           yFract="0.74491351"
                           z3="4.27887"
                           zFract="0.19256841"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01497"
                           xFract="0.0017737"
                           y3="2.12097"
                           yFract="0.25129976"
                           z3="6.23976"
                           zFract="0.28081728"/>
                     <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="2.10126"
                           xFract="0.24896445"
                           y3="-0.0108"
                           yFract="-0.00127962"
                           z3="6.25672"
                           zFract="0.28158056"/>
                     <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="0.00132"
                           xFract="0.0001564"
                           y3="8.4039"
                           yFract="0.99572275"
                           z3="4.2710"
                           zFract="0.19221422"/>
                     <atom elementType="O"
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                           x3="0.01957"
                           xFract="0.00231872"
                           y3="8.34631"
                           yFract="0.98889929"
                           z3="8.49638"
                           zFract="0.38237534"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24905095"
                           y3="2.11629"
                           yFract="0.25074526"
                           z3="4.25414"
                           zFract="0.19145545"/>
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                           xFract="0.24052844"
                           y3="2.22006"
                           yFract="0.26304028"
                           z3="8.46118"
                           zFract="0.38079118"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49796327"
                           y3="2.18115"
                           yFract="0.25843009"
                           z3="6.16893"
                           zFract="0.27762961"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75129028"
                           y3="-0.04117"
                           yFract="-0.00487796"
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                           zFract="0.28760486"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5006955"
                           y3="0.06202"
                           yFract="0.00734834"
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                           zFract="0.18962871"/>
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                           xFract="0.49427488"
                           y3="0.01034"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
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                     <bond atomRefs2="a40 a52" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.39528"
                           xFract="0.7577346"
                           y3="6.25397"
                           yFract="0.74099171"
                           z3="10.0291"
                           zFract="0.45135464"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32765"
                           xFract="0.74972156"
                           y3="4.23204"
                           yFract="0.50142654"
                           z3="4.1727"
                           zFract="0.18779028"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22561"
                           xFract="0.50066469"
                           y3="2.10869"
                           yFract="0.24984479"
                           z3="4.18464"
                           zFract="0.18832763"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00575"
                           xFract="0.00068128"
                           y3="4.19352"
                           yFract="0.49686256"
                           z3="6.36897"
                           zFract="0.28663231"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.10476"
                           xFract="0.01241232"
                           y3="6.31733"
                           yFract="0.74849882"
                           z3="8.45588"
                           zFract="0.38055266"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09824"
                           xFract="0.24860664"
                           y3="4.18169"
                           yFract="0.4954609"
                           z3="8.49979"
                           zFract="0.3825288"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09165"
                           xFract="0.24782583"
                           y3="2.10276"
                           yFract="0.24914218"
                           z3="6.38246"
                           zFract="0.28723942"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1136"
                           xFract="0.25042654"
                           y3="8.43651"
                           yFract="0.99958649"
                           z3="4.21624"
                           zFract="0.18974977"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04924"
                           xFract="0.00583412"
                           y3="0.0319"
                           yFract="0.00377962"
                           z3="6.4026"
                           zFract="0.28814581"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33221"
                           xFract="0.75026185"
                           y3="0.06161"
                           yFract="0.00729976"
                           z3="8.45635"
                           zFract="0.38057381"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33789"
                           xFract="0.75093483"
                           y3="8.4097"
                           yFract="0.99640995"
                           z3="4.20068"
                           zFract="0.1890495"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01895"
                           xFract="0.00224526"
                           y3="2.12294"
                           yFract="0.25153318"
                           z3="4.20201"
                           zFract="0.18910936"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.12197"
                           xFract="0.48838507"
                           y3="6.29835"
                           yFract="0.74625"
                           z3="8.50931"
                           zFract="0.38295725"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02629"
                           xFract="0.00311493"
                           y3="2.10044"
                           yFract="0.2488673"
                           z3="8.63413"
                           zFract="0.38857471"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00405"
                           xFract="-0.00047986"
                           y3="6.32686"
                           yFract="0.74962796"
                           z3="4.25062"
                           zFract="0.19129703"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35245"
                           xFract="0.75265995"
                           y3="6.32966"
                           yFract="0.74995972"
                           z3="6.27638"
                           zFract="0.28246535"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13729"
                           xFract="0.25323341"
                           y3="4.19341"
                           yFract="0.49684953"
                           z3="4.26202"
                           zFract="0.19181008"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17209"
                           xFract="0.49432346"
                           y3="4.17588"
                           yFract="0.49477251"
                           z3="6.45988"
                           zFract="0.29072367"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.07729"
                           xFract="0.24612441"
                           y3="0.06092"
                           yFract="0.00721801"
                           z3="8.65658"
                           zFract="0.38958506"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.16225"
                           xFract="0.49315758"
                           y3="2.09756"
                           yFract="0.24852607"
                           z3="8.69848"
                           zFract="0.39147075"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28179"
                           xFract="0.74428791"
                           y3="4.08597"
                           yFract="0.48411967"
                           z3="8.44393"
                           zFract="0.38001485"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10093"
                           xFract="0.24892536"
                           y3="6.33843"
                           yFract="0.75099882"
                           z3="6.3899"
                           zFract="0.28757426"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.15438"
                           xFract="0.49222512"
                           y3="0.06717"
                           yFract="0.00795853"
                           z3="6.42054"
                           zFract="0.2889532"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33716"
                           xFract="0.75084834"
                           y3="2.12373"
                           yFract="0.25162678"
                           z3="6.31294"
                           zFract="0.28411071"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21799"
                           xFract="0.49976185"
                           y3="6.28681"
                           yFract="0.7448827"
                           z3="4.28143"
                           zFract="0.19268362"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.0138"
                           xFract="0.00163507"
                           y3="2.12062"
                           yFract="0.25125829"
                           z3="6.23959"
                           zFract="0.28080963"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10019"
                           xFract="0.24883768"
                           y3="-0.01171"
                           yFract="-0.00138744"
                           z3="6.25619"
                           zFract="0.28155671"/>
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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="0.0003"
                           xFract="0.00003555"
                           y3="8.40461"
                           yFract="0.99580687"
                           z3="4.27107"
                           zFract="0.19221737"/>
                     <atom elementType="O"
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                           x3="0.02067"
                           xFract="0.00244905"
                           y3="8.3435"
                           yFract="0.98856635"
                           z3="8.49797"
                           zFract="0.38244689"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24903318"
                           y3="2.11651"
                           yFract="0.25077133"
                           z3="4.25484"
                           zFract="0.19148695"/>
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                           xFract="0.240141"
                           y3="2.22077"
                           yFract="0.26312441"
                           z3="8.46259"
                           zFract="0.38085464"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.20346"
                           xFract="0.49804028"
                           y3="2.18216"
                           yFract="0.25854976"
                           z3="6.16875"
                           zFract="0.27762151"/>
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                           x3="6.3300"
                           xFract="0.7500"
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                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.3865"
                           xFract="0.75669431"
                           y3="6.26056"
                           yFract="0.74177251"
                           z3="10.05848"
                           zFract="0.45267687"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32647"
                           xFract="0.74958175"
                           y3="4.22702"
                           yFract="0.50083175"
                           z3="4.1776"
                           zFract="0.1880108"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23214"
                           xFract="0.50143839"
                           y3="2.11116"
                           yFract="0.25013744"
                           z3="4.18366"
                           zFract="0.18828353"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00977"
                           xFract="0.00115758"
                           y3="4.19551"
                           yFract="0.49709834"
                           z3="6.36079"
                           zFract="0.28626418"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.10738"
                           xFract="0.01272275"
                           y3="6.33647"
                           yFract="0.75076659"
                           z3="8.45864"
                           zFract="0.38067687"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09984"
                           xFract="0.24879621"
                           y3="4.16113"
                           yFract="0.49302488"
                           z3="8.49392"
                           zFract="0.38226463"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09052"
                           xFract="0.24769194"
                           y3="2.10684"
                           yFract="0.24962559"
                           z3="6.38282"
                           zFract="0.28725563"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11036"
                           xFract="0.25004265"
                           y3="8.43157"
                           yFract="0.99900118"
                           z3="4.20803"
                           zFract="0.18938029"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04162"
                           xFract="0.00493128"
                           y3="0.02703"
                           yFract="0.00320261"
                           z3="6.40099"
                           zFract="0.28807336"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33608"
                           xFract="0.75072038"
                           y3="0.06777"
                           yFract="0.00802962"
                           z3="8.46763"
                           zFract="0.38108146"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33795"
                           xFract="0.75094194"
                           y3="8.41336"
                           yFract="0.9968436"
                           z3="4.21628"
                           zFract="0.18975158"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01333"
                           xFract="0.00157938"
                           y3="2.12373"
                           yFract="0.25162678"
                           z3="4.20127"
                           zFract="0.18907606"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.12848"
                           xFract="0.4891564"
                           y3="6.30244"
                           yFract="0.7467346"
                           z3="8.52621"
                           zFract="0.38371782"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03573"
                           xFract="0.00423341"
                           y3="2.10194"
                           yFract="0.24904502"
                           z3="8.63009"
                           zFract="0.38839289"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00063"
                           xFract="-0.00007464"
                           y3="6.32926"
                           yFract="0.74991232"
                           z3="4.25597"
                           zFract="0.1915378"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34931"
                           xFract="0.75228791"
                           y3="6.33216"
                           yFract="0.75025592"
                           z3="6.30784"
                           zFract="0.28388119"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13665"
                           xFract="0.25315758"
                           y3="4.1961"
                           yFract="0.49716825"
                           z3="4.26694"
                           zFract="0.1920315"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17662"
                           xFract="0.49486019"
                           y3="4.1797"
                           yFract="0.49522512"
                           z3="6.45093"
                           zFract="0.29032088"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.07358"
                           xFract="0.24568483"
                           y3="0.06044"
                           yFract="0.00716114"
                           z3="8.65193"
                           zFract="0.38937579"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.16066"
                           xFract="0.49296919"
                           y3="2.08567"
                           yFract="0.2471173"
                           z3="8.69597"
                           zFract="0.39135779"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29079"
                           xFract="0.74535427"
                           y3="4.08095"
                           yFract="0.48352488"
                           z3="8.44554"
                           zFract="0.38008731"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10371"
                           xFract="0.24925474"
                           y3="6.3414"
                           yFract="0.75135071"
                           z3="6.38162"
                           zFract="0.28720162"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16467"
                           xFract="0.49344431"
                           y3="0.06853"
                           yFract="0.00811967"
                           z3="6.41931"
                           zFract="0.28889784"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33526"
                           xFract="0.75062322"
                           y3="2.12172"
                           yFract="0.25138863"
                           z3="6.3279"
                           zFract="0.28478398"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21854"
                           xFract="0.49982701"
                           y3="6.2858"
                           yFract="0.74476303"
                           z3="4.29396"
                           zFract="0.19324752"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           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="0.00914"
                           xFract="0.00108294"
                           y3="2.11893"
                           yFract="0.25105806"
                           z3="6.23904"
                           zFract="0.28078488"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.09584"
                           xFract="0.24832227"
                           y3="-0.01464"
                           yFract="-0.0017346"
                           z3="6.2553"
                           zFract="0.28151665"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.00423"
                           xFract="-0.00050118"
                           y3="8.4083"
                           yFract="0.99624408"
                           z3="4.27192"
                           zFract="0.19225563"/>
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                           id="a48"
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                           xFract="0.00317536"
                           y3="8.3319"
                           yFract="0.98719194"
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                           xFract="0.2500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.39029"
                           xFract="0.75714336"
                           y3="6.25771"
                           yFract="0.74143483"
                           z3="10.04579"
                           zFract="0.45210576"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32698"
                           xFract="0.74964218"
                           y3="4.22919"
                           yFract="0.50108886"
                           z3="4.17549"
                           zFract="0.18791584"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22932"
                           xFract="0.50110427"
                           y3="2.11009"
                           yFract="0.25001066"
                           z3="4.18408"
                           zFract="0.18830243"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00803"
                           xFract="0.00095142"
                           y3="4.19465"
                           yFract="0.49699645"
                           z3="6.36432"
                           zFract="0.28642304"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.10624"
                           xFract="0.01258768"
                           y3="6.3282"
                           yFract="0.74978673"
                           z3="8.45745"
                           zFract="0.38062331"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09915"
                           xFract="0.24871445"
                           y3="4.17001"
                           yFract="0.49407701"
                           z3="8.49646"
                           zFract="0.38237894"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09101"
                           xFract="0.24775"
                           y3="2.10508"
                           yFract="0.24941706"
                           z3="6.38266"
                           zFract="0.28724842"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11176"
                           xFract="0.25020853"
                           y3="8.4337"
                           yFract="0.99925355"
                           z3="4.21158"
                           zFract="0.18954005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04491"
                           xFract="0.00532109"
                           y3="0.02913"
                           yFract="0.00345142"
                           z3="6.40168"
                           zFract="0.28810441"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33441"
                           xFract="0.75052251"
                           y3="0.06511"
                           yFract="0.00771445"
                           z3="8.46276"
                           zFract="0.38086229"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33792"
                           xFract="0.75093839"
                           y3="8.41178"
                           yFract="0.9966564"
                           z3="4.20954"
                           zFract="0.18944824"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01576"
                           xFract="0.0018673"
                           y3="2.12339"
                           yFract="0.25158649"
                           z3="4.20159"
                           zFract="0.18909046"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.12567"
                           xFract="0.48882346"
                           y3="6.30067"
                           yFract="0.74652488"
                           z3="8.51891"
                           zFract="0.38338929"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03166"
                           xFract="0.00375118"
                           y3="2.10129"
                           yFract="0.24896801"
                           z3="8.63184"
                           zFract="0.38847165"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00211"
                           xFract="-0.00025"
                           y3="6.32822"
                           yFract="0.7497891"
                           z3="4.25366"
                           zFract="0.19143384"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35067"
                           xFract="0.75244905"
                           y3="6.33108"
                           yFract="0.75012796"
                           z3="6.29425"
                           zFract="0.28326958"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13693"
                           xFract="0.25319076"
                           y3="4.19494"
                           yFract="0.49703081"
                           z3="4.26482"
                           zFract="0.19193609"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17466"
                           xFract="0.49462796"
                           y3="4.17805"
                           yFract="0.49502962"
                           z3="6.4548"
                           zFract="0.29049505"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.07518"
                           xFract="0.24587441"
                           y3="0.06064"
                           yFract="0.00718483"
                           z3="8.65394"
                           zFract="0.38946625"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.16135"
                           xFract="0.49305095"
                           y3="2.0908"
                           yFract="0.24772512"
                           z3="8.69706"
                           zFract="0.39140684"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.2869"
                           xFract="0.74489336"
                           y3="4.08312"
                           yFract="0.48378199"
                           z3="8.44485"
                           zFract="0.38005626"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10251"
                           xFract="0.24911256"
                           y3="6.34012"
                           yFract="0.75119905"
                           z3="6.3852"
                           zFract="0.28736274"/>
                     <atom elementType="Zn"
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                           x3="4.16023"
                           xFract="0.49291825"
                           y3="0.06794"
                           yFract="0.00804976"
                           z3="6.41984"
                           zFract="0.28892169"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33608"
                           xFract="0.75072038"
                           y3="2.12259"
                           yFract="0.25149171"
                           z3="6.32144"
                           zFract="0.28449325"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2183"
                           xFract="0.49979858"
                           y3="6.28624"
                           yFract="0.74481517"
                           z3="4.28855"
                           zFract="0.19300405"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00132109"
                           y3="2.11966"
                           yFract="0.25114455"
                           z3="6.23928"
                           zFract="0.28079568"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09772"
                           xFract="0.24854502"
                           y3="-0.01338"
                           yFract="-0.00158531"
                           z3="6.25568"
                           zFract="0.28153375"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.00227"
                           xFract="-0.00026896"
                           y3="8.4067"
                           yFract="0.9960545"
                           z3="4.27155"
                           zFract="0.19223897"/>
                     <atom elementType="O"
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                           x3="0.02415"
                           xFract="0.00286137"
                           y3="8.33691"
                           yFract="0.98778555"
                           z3="8.50208"
                           zFract="0.38263186"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24899645"
                           y3="2.11687"
                           yFract="0.25081398"
                           z3="4.25601"
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                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.38493"
                           xFract="0.75650829"
                           y3="6.26135"
                           yFract="0.74186611"
                           z3="10.04449"
                           zFract="0.45204725"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3275"
                           xFract="0.74970379"
                           y3="4.22969"
                           yFract="0.5011481"
                           z3="4.17746"
                           zFract="0.1880045"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22934"
                           xFract="0.50110664"
                           y3="2.11055"
                           yFract="0.25006517"
                           z3="4.18474"
                           zFract="0.18833213"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00573"
                           xFract="0.00067891"
                           y3="4.19552"
                           yFract="0.49709953"
                           z3="6.36524"
                           zFract="0.28646445"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.10545"
                           xFract="0.01249408"
                           y3="6.3281"
                           yFract="0.74977488"
                           z3="8.45932"
                           zFract="0.38070747"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09919"
                           xFract="0.24871919"
                           y3="4.17407"
                           yFract="0.49455806"
                           z3="8.49506"
                           zFract="0.38231593"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09048"
                           xFract="0.2476872"
                           y3="2.10406"
                           yFract="0.24929621"
                           z3="6.38083"
                           zFract="0.28716607"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11128"
                           xFract="0.25015166"
                           y3="8.43376"
                           yFract="0.99926066"
                           z3="4.21196"
                           zFract="0.18955716"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04418"
                           xFract="0.0052346"
                           y3="0.02805"
                           yFract="0.00332346"
                           z3="6.40141"
                           zFract="0.28809226"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33533"
                           xFract="0.75063152"
                           y3="0.06614"
                           yFract="0.00783649"
                           z3="8.46775"
                           zFract="0.38108686"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3371"
                           xFract="0.75084123"
                           y3="8.41148"
                           yFract="0.99662085"
                           z3="4.21334"
                           zFract="0.18961926"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01491"
                           xFract="0.00176659"
                           y3="2.1232"
                           yFract="0.25156398"
                           z3="4.20226"
                           zFract="0.18912061"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.12501"
                           xFract="0.48874526"
                           y3="6.30049"
                           yFract="0.74650355"
                           z3="8.52415"
                           zFract="0.38362511"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0306"
                           xFract="0.00362559"
                           y3="2.10233"
                           yFract="0.24909123"
                           z3="8.63013"
                           zFract="0.38839469"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00257"
                           xFract="-0.0003045"
                           y3="6.32848"
                           yFract="0.74981991"
                           z3="4.25497"
                           zFract="0.1914928"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35198"
                           xFract="0.75260427"
                           y3="6.32937"
                           yFract="0.74992536"
                           z3="6.30381"
                           zFract="0.28369982"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13694"
                           xFract="0.25319194"
                           y3="4.19455"
                           yFract="0.4969846"
                           z3="4.26511"
                           zFract="0.19194914"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17643"
                           xFract="0.49483768"
                           y3="4.17904"
                           yFract="0.49514692"
                           z3="6.45378"
                           zFract="0.29044914"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.07525"
                           xFract="0.2458827"
                           y3="0.05986"
                           yFract="0.00709242"
                           z3="8.65211"
                           zFract="0.38938389"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.16014"
                           xFract="0.49290758"
                           y3="2.0894"
                           yFract="0.24755924"
                           z3="8.69648"
                           zFract="0.39138074"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29048"
                           xFract="0.74531754"
                           y3="4.0837"
                           yFract="0.48385071"
                           z3="8.44745"
                           zFract="0.38017327"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10403"
                           xFract="0.24929265"
                           y3="6.34129"
                           yFract="0.75133768"
                           z3="6.38626"
                           zFract="0.28741044"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16108"
                           xFract="0.49301896"
                           y3="0.06869"
                           yFract="0.00813863"
                           z3="6.4198"
                           zFract="0.28891989"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33572"
                           xFract="0.75067773"
                           y3="2.12273"
                           yFract="0.25150829"
                           z3="6.3272"
                           zFract="0.28475248"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22093"
                           xFract="0.50011019"
                           y3="6.28635"
                           yFract="0.7448282"
                           z3="4.29264"
                           zFract="0.19318812"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01094"
                           xFract="0.00129621"
                           y3="2.11919"
                           yFract="0.25108886"
                           z3="6.23966"
                           zFract="0.28081278"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09854"
                           xFract="0.24864218"
                           y3="-0.01173"
                           yFract="-0.00138981"
                           z3="6.25595"
                           zFract="0.2815459"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0032"
                           xFract="-0.00037915"
                           y3="8.40715"
                           yFract="0.99610782"
                           z3="4.27189"
                           zFract="0.19225428"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0255"
                           xFract="0.00302133"
                           y3="8.3372"
                           yFract="0.98781991"
                           z3="8.5039"
                           zFract="0.38271377"/>
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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="0.24900829"
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                           yFract="0.25082583"
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                           zFract="0.19152295"/>
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                           xFract="0.5000"
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                           yFract="0.25899645"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75634242"
                           y3="6.26235"
                           yFract="0.7419846"
                           z3="10.04675"
                           zFract="0.45214896"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3277"
                           xFract="0.74972749"
                           y3="4.22997"
                           yFract="0.50118128"
                           z3="4.1781"
                           zFract="0.1880333"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22924"
                           xFract="0.50109479"
                           y3="2.1107"
                           yFract="0.25008294"
                           z3="4.18503"
                           zFract="0.18834518"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00481"
                           xFract="0.00056991"
                           y3="4.19577"
                           yFract="0.49712915"
                           z3="6.36584"
                           zFract="0.28649145"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.1050"
                           xFract="0.01244076"
                           y3="6.32761"
                           yFract="0.74971682"
                           z3="8.46012"
                           zFract="0.38074347"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09922"
                           xFract="0.24872275"
                           y3="4.17586"
                           yFract="0.49477014"
                           z3="8.49459"
                           zFract="0.38229478"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09027"
                           xFract="0.24766232"
                           y3="2.1036"
                           yFract="0.24924171"
                           z3="6.38015"
                           zFract="0.28713546"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11118"
                           xFract="0.25013981"
                           y3="8.43389"
                           yFract="0.99927607"
                           z3="4.2123"
                           zFract="0.18957246"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04405"
                           xFract="0.00521919"
                           y3="0.02774"
                           yFract="0.00328673"
                           z3="6.4014"
                           zFract="0.28809181"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33564"
                           xFract="0.75066825"
                           y3="0.06631"
                           yFract="0.00785664"
                           z3="8.46961"
                           zFract="0.38117057"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33676"
                           xFract="0.75080095"
                           y3="8.41125"
                           yFract="0.9965936"
                           z3="4.21452"
                           zFract="0.18967237"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01467"
                           xFract="0.00173815"
                           y3="2.1231"
                           yFract="0.25155213"
                           z3="4.20256"
                           zFract="0.18913411"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1247"
                           xFract="0.48870853"
                           y3="6.30026"
                           yFract="0.7464763"
                           z3="8.52601"
                           zFract="0.38370882"/>
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                           id="a22"
                           x3="0.0300"
                           xFract="0.0035545"
                           y3="2.10272"
                           yFract="0.24913744"
                           z3="8.62952"
                           zFract="0.38836724"/>
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                           id="a23"
                           x3="-0.00287"
                           xFract="-0.00034005"
                           y3="6.3285"
                           yFract="0.74982227"
                           z3="4.25537"
                           zFract="0.1915108"/>
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                           id="a24"
                           x3="6.35257"
                           xFract="0.75267417"
                           y3="6.3286"
                           yFract="0.74983412"
                           z3="6.30709"
                           zFract="0.28384743"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.13697"
                           xFract="0.2531955"
                           y3="4.19434"
                           yFract="0.49695972"
                           z3="4.26512"
                           zFract="0.19194959"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.17705"
                           xFract="0.49491114"
                           y3="4.17933"
                           yFract="0.49518128"
                           z3="6.45363"
                           zFract="0.29044239"/>
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                           id="a30"
                           x3="2.07538"
                           xFract="0.2458981"
                           y3="0.05957"
                           yFract="0.00705806"
                           z3="8.65147"
                           zFract="0.38935509"/>
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                           id="a31"
                           x3="4.15966"
                           xFract="0.49285071"
                           y3="2.0892"
                           yFract="0.24753555"
                           z3="8.69633"
                           zFract="0.39137399"/>
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                           id="a32"
                           x3="6.29168"
                           xFract="0.74545972"
                           y3="4.08407"
                           yFract="0.48389455"
                           z3="8.44868"
                           zFract="0.38022862"/>
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                           id="a33"
                           x3="2.10462"
                           xFract="0.24936256"
                           y3="6.34168"
                           yFract="0.75138389"
                           z3="6.38694"
                           zFract="0.28744104"/>
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                           x3="4.16123"
                           xFract="0.49303673"
                           y3="0.06897"
                           yFract="0.0081718"
                           z3="6.41987"
                           zFract="0.28892304"/>
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                           id="a35"
                           x3="6.33562"
                           xFract="0.75066588"
                           y3="2.1228"
                           yFract="0.25151659"
                           z3="6.32928"
                           zFract="0.28484608"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50023223"
                           y3="6.28641"
                           yFract="0.74483531"
                           z3="4.29407"
                           zFract="0.19325248"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00130332"
                           y3="2.11906"
                           yFract="0.25107346"
                           z3="6.23984"
                           zFract="0.28082088"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24869431"
                           y3="-0.01094"
                           yFract="-0.00129621"
                           z3="6.25608"
                           zFract="0.28155176"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00040877"
                           y3="8.4072"
                           yFract="0.99611374"
                           z3="4.27203"
                           zFract="0.19226058"/>
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                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.37094"
                           xFract="0.75485071"
                           y3="6.27139"
                           yFract="0.74305569"
                           z3="10.06704"
                           zFract="0.45306211"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32945"
                           xFract="0.74993483"
                           y3="4.23255"
                           yFract="0.50148697"
                           z3="4.18381"
                           zFract="0.18829028"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22832"
                           xFract="0.50098578"
                           y3="2.11205"
                           yFract="0.25024289"
                           z3="4.18767"
                           zFract="0.188464"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00353"
                           xFract="-0.00041825"
                           y3="4.19805"
                           yFract="0.49739929"
                           z3="6.37124"
                           zFract="0.28673447"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.10098"
                           xFract="0.01196445"
                           y3="6.32321"
                           yFract="0.7491955"
                           z3="8.46736"
                           zFract="0.38106931"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09949"
                           xFract="0.24875474"
                           y3="4.1920"
                           yFract="0.49668246"
                           z3="8.49043"
                           zFract="0.38210756"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08834"
                           xFract="0.24743365"
                           y3="2.0994"
                           yFract="0.24874408"
                           z3="6.3740"
                           zFract="0.28685869"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11026"
                           xFract="0.25003081"
                           y3="8.43502"
                           yFract="0.99940995"
                           z3="4.21535"
                           zFract="0.18970972"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04296"
                           xFract="0.00509005"
                           y3="0.02492"
                           yFract="0.00295261"
                           z3="6.40127"
                           zFract="0.28808596"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3385"
                           xFract="0.75100711"
                           y3="0.06787"
                           yFract="0.00804147"
                           z3="8.48639"
                           zFract="0.38192574"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33368"
                           xFract="0.75043602"
                           y3="8.4092"
                           yFract="0.99635071"
                           z3="4.22506"
                           zFract="0.19014671"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01247"
                           xFract="0.00147749"
                           y3="2.12229"
                           yFract="0.25145616"
                           z3="4.20526"
                           zFract="0.18925563"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.12187"
                           xFract="0.48837322"
                           y3="6.29819"
                           yFract="0.74623104"
                           z3="8.54278"
                           zFract="0.38446355"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02461"
                           xFract="0.00291588"
                           y3="2.10624"
                           yFract="0.2495545"
                           z3="8.62396"
                           zFract="0.38811701"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0055"
                           xFract="-0.00065166"
                           y3="6.32871"
                           yFract="0.74984716"
                           z3="4.2590"
                           zFract="0.19167417"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35787"
                           xFract="0.75330213"
                           y3="6.32171"
                           yFract="0.74901777"
                           z3="6.33666"
                           zFract="0.28517822"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13722"
                           xFract="0.25322512"
                           y3="4.1925"
                           yFract="0.49674171"
                           z3="4.2652"
                           zFract="0.1919532"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18264"
                           xFract="0.49557346"
                           y3="4.18194"
                           yFract="0.49549052"
                           z3="6.45232"
                           zFract="0.29038344"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.0765"
                           xFract="0.24603081"
                           y3="0.05694"
                           yFract="0.00674645"
                           z3="8.64569"
                           zFract="0.38909496"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15526"
                           xFract="0.49232938"
                           y3="2.08745"
                           yFract="0.2473282"
                           z3="8.69498"
                           zFract="0.39131323"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.30251"
                           xFract="0.74674289"
                           y3="4.0874"
                           yFract="0.4842891"
                           z3="8.45981"
                           zFract="0.38072952"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10994"
                           xFract="0.24999289"
                           y3="6.34524"
                           yFract="0.75180569"
                           z3="6.3931"
                           zFract="0.28771827"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16257"
                           xFract="0.4931955"
                           y3="0.07147"
                           yFract="0.00846801"
                           z3="6.42042"
                           zFract="0.28894779"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33468"
                           xFract="0.7505545"
                           y3="2.12343"
                           yFract="0.25159123"
                           z3="6.34796"
                           zFract="0.28568677"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23121"
                           xFract="0.5013282"
                           y3="6.2870"
                           yFract="0.74490521"
                           z3="4.30691"
                           zFract="0.19383033"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01149"
                           xFract="0.00136137"
                           y3="2.11787"
                           yFract="0.25093246"
                           z3="6.24152"
                           zFract="0.28089649"/>
                     <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="2.1030"
                           xFract="0.24917062"
                           y3="-0.0039"
                           yFract="-0.00046209"
                           z3="6.25729"
                           zFract="0.28160621"/>
                     <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="-0.00571"
                           xFract="-0.00067654"
                           y3="8.40766"
                           yFract="0.99616825"
                           z3="4.27336"
                           zFract="0.19232043"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02991"
                           xFract="0.00354384"
                           y3="8.34122"
                           yFract="0.98829621"
                           z3="8.50954"
                           zFract="0.3829676"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1020"
                           xFract="0.24905213"
                           y3="2.11716"
                           yFract="0.25084834"
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                           zFract="0.19142169"/>
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                           xFract="0.23940877"
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                           zFract="0.38118677"/>
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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="0.25966232"
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.3743"
                           xFract="0.75524882"
                           y3="6.26898"
                           yFract="0.74277014"
                           z3="10.06162"
                           zFract="0.45281818"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32898"
                           xFract="0.74987915"
                           y3="4.23186"
                           yFract="0.50140521"
                           z3="4.18228"
                           zFract="0.18822142"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22856"
                           xFract="0.50101422"
                           y3="2.11169"
                           yFract="0.25020024"
                           z3="4.18696"
                           zFract="0.18843204"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0013"
                           xFract="-0.00015403"
                           y3="4.19744"
                           yFract="0.49732701"
                           z3="6.36979"
                           zFract="0.28666922"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.10205"
                           xFract="0.01209123"
                           y3="6.32439"
                           yFract="0.74933531"
                           z3="8.46543"
                           zFract="0.38098245"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09942"
                           xFract="0.24874645"
                           y3="4.18769"
                           yFract="0.4961718"
                           z3="8.49154"
                           zFract="0.38215752"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08885"
                           xFract="0.24749408"
                           y3="2.10052"
                           yFract="0.24887678"
                           z3="6.37564"
                           zFract="0.28693249"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1105"
                           xFract="0.25005924"
                           y3="8.43472"
                           yFract="0.99937441"
                           z3="4.21454"
                           zFract="0.18967327"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04325"
                           xFract="0.00512441"
                           y3="0.02567"
                           yFract="0.00304147"
                           z3="6.4013"
                           zFract="0.28808731"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33774"
                           xFract="0.75091706"
                           y3="0.06745"
                           yFract="0.00799171"
                           z3="8.48191"
                           zFract="0.38172412"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3345"
                           xFract="0.75053318"
                           y3="8.40975"
                           yFract="0.99641588"
                           z3="4.22225"
                           zFract="0.19002025"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01306"
                           xFract="0.00154739"
                           y3="2.12251"
                           yFract="0.25148223"
                           z3="4.20454"
                           zFract="0.18922322"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.12262"
                           xFract="0.48846209"
                           y3="6.29874"
                           yFract="0.74629621"
                           z3="8.5383"
                           zFract="0.38426193"/>
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                           id="a22"
                           x3="0.02605"
                           xFract="0.00308649"
                           y3="2.1053"
                           yFract="0.24944313"
                           z3="8.62544"
                           zFract="0.38818362"/>
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                           id="a23"
                           x3="-0.0048"
                           xFract="-0.00056872"
                           y3="6.32866"
                           yFract="0.74984123"
                           z3="4.25803"
                           zFract="0.19163051"/>
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                           id="a24"
                           x3="6.35645"
                           xFract="0.75313389"
                           y3="6.32355"
                           yFract="0.74923578"
                           z3="6.32876"
                           zFract="0.28482268"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.13715"
                           xFract="0.25321682"
                           y3="4.19299"
                           yFract="0.49679976"
                           z3="4.26518"
                           zFract="0.1919523"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.18114"
                           xFract="0.49539573"
                           y3="4.18124"
                           yFract="0.49540758"
                           z3="6.45267"
                           zFract="0.29039919"/>
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                           id="a30"
                           x3="2.0762"
                           xFract="0.24599526"
                           y3="0.05764"
                           yFract="0.00682938"
                           z3="8.64723"
                           zFract="0.38916427"/>
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                           id="a31"
                           x3="4.15643"
                           xFract="0.49246801"
                           y3="2.08792"
                           yFract="0.24738389"
                           z3="8.69534"
                           zFract="0.39132943"/>
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                           id="a32"
                           x3="6.29961"
                           xFract="0.74639929"
                           y3="4.08651"
                           yFract="0.48418365"
                           z3="8.45683"
                           zFract="0.38059541"/>
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                           id="a33"
                           x3="2.10852"
                           xFract="0.24982464"
                           y3="6.34429"
                           yFract="0.75169313"
                           z3="6.39145"
                           zFract="0.28764401"/>
                     <atom elementType="Zn"
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                           x3="4.16222"
                           xFract="0.49315403"
                           y3="0.0708"
                           yFract="0.00838863"
                           z3="6.42027"
                           zFract="0.28894104"/>
                     <atom elementType="Zn"
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                           x3="6.33493"
                           xFract="0.75058412"
                           y3="2.12326"
                           yFract="0.25157109"
                           z3="6.34297"
                           zFract="0.2854622"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22874"
                           xFract="0.50103555"
                           y3="6.28684"
                           yFract="0.74488626"
                           z3="4.30348"
                           zFract="0.19367597"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00134479"
                           y3="2.11819"
                           yFract="0.25097038"
                           z3="6.24107"
                           zFract="0.28087624"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.10193"
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                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.3710"
                           xFract="0.75485782"
                           y3="6.27171"
                           yFract="0.7430936"
                           z3="10.06951"
                           zFract="0.45317327"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32832"
                           xFract="0.74980095"
                           y3="4.23136"
                           yFract="0.50134597"
                           z3="4.18162"
                           zFract="0.18819172"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22899"
                           xFract="0.50106517"
                           y3="2.11254"
                           yFract="0.25030095"
                           z3="4.18815"
                           zFract="0.1884856"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00048"
                           xFract="0.00005687"
                           y3="4.19602"
                           yFract="0.49715877"
                           z3="6.37186"
                           zFract="0.28676238"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09911"
                           xFract="0.01174289"
                           y3="6.32389"
                           yFract="0.74927607"
                           z3="8.46996"
                           zFract="0.38118632"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10172"
                           xFract="0.24901896"
                           y3="4.1799"
                           yFract="0.49524882"
                           z3="8.49103"
                           zFract="0.38213456"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08805"
                           xFract="0.24739929"
                           y3="2.10159"
                           yFract="0.24900355"
                           z3="6.37709"
                           zFract="0.28699775"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11127"
                           xFract="0.25015047"
                           y3="8.4346"
                           yFract="0.99936019"
                           z3="4.21558"
                           zFract="0.18972007"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04354"
                           xFract="0.00515877"
                           y3="0.02575"
                           yFract="0.00305095"
                           z3="6.40362"
                           zFract="0.28819172"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33839"
                           xFract="0.75099408"
                           y3="0.06397"
                           yFract="0.00757938"
                           z3="8.48554"
                           zFract="0.38188749"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33391"
                           xFract="0.75046327"
                           y3="8.40869"
                           yFract="0.99629028"
                           z3="4.2229"
                           zFract="0.1900495"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01186"
                           xFract="0.00140521"
                           y3="2.12243"
                           yFract="0.25147275"
                           z3="4.20554"
                           zFract="0.18926823"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.12392"
                           xFract="0.48861611"
                           y3="6.29617"
                           yFract="0.74599171"
                           z3="8.54229"
                           zFract="0.38444149"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02679"
                           xFract="0.00317417"
                           y3="2.10559"
                           yFract="0.24947749"
                           z3="8.6247"
                           zFract="0.38815032"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00578"
                           xFract="-0.00068483"
                           y3="6.32776"
                           yFract="0.7497346"
                           z3="4.2585"
                           zFract="0.19165167"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35635"
                           xFract="0.75312204"
                           y3="6.32217"
                           yFract="0.74907227"
                           z3="6.3340"
                           zFract="0.28505851"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13748"
                           xFract="0.25325592"
                           y3="4.19308"
                           yFract="0.49681043"
                           z3="4.26522"
                           zFract="0.1919541"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18156"
                           xFract="0.4954455"
                           y3="4.18041"
                           yFract="0.49530924"
                           z3="6.45529"
                           zFract="0.2905171"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.07731"
                           xFract="0.24612678"
                           y3="0.05773"
                           yFract="0.00684005"
                           z3="8.64713"
                           zFract="0.38915977"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15454"
                           xFract="0.49224408"
                           y3="2.09121"
                           yFract="0.2477737"
                           z3="8.69669"
                           zFract="0.39139019"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29871"
                           xFract="0.74629265"
                           y3="4.08729"
                           yFract="0.48427607"
                           z3="8.4650"
                           zFract="0.3809631"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11018"
                           xFract="0.25002133"
                           y3="6.34404"
                           yFract="0.75166351"
                           z3="6.39462"
                           zFract="0.28778668"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16342"
                           xFract="0.49329621"
                           y3="0.07136"
                           yFract="0.00845498"
                           z3="6.42255"
                           zFract="0.28904365"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33458"
                           xFract="0.75054265"
                           y3="2.12217"
                           yFract="0.25144194"
                           z3="6.34689"
                           zFract="0.28563861"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22884"
                           xFract="0.50104739"
                           y3="6.28672"
                           yFract="0.74487204"
                           z3="4.30624"
                           zFract="0.19380018"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01288"
                           xFract="0.00152607"
                           y3="2.11874"
                           yFract="0.25103555"
                           z3="6.24213"
                           zFract="0.28092394"/>
                     <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="2.10277"
                           xFract="0.24914336"
                           y3="-0.00439"
                           yFract="-0.00052014"
                           z3="6.25775"
                           zFract="0.28162691"/>
                     <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="-0.00416"
                           xFract="-0.00049289"
                           y3="8.40658"
                           yFract="0.99604028"
                           z3="4.27434"
                           zFract="0.19236454"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03039"
                           xFract="0.00360071"
                           y3="8.34134"
                           yFract="0.98831043"
                           z3="8.50818"
                           zFract="0.38290639"/>
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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="0.24899052"
                           y3="2.11722"
                           yFract="0.25085545"
                           z3="4.25275"
                           zFract="0.19139289"/>
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                           xFract="0.23943365"
                           y3="2.20581"
                           yFract="0.2613519"
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                           zFract="0.38106571"/>
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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="0.49758886"
                           y3="2.19178"
                           yFract="0.25968957"
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                           zFract="0.27787489"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.76184834"
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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="0.23629502"
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                           yFract="0.49626896"
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                           xFract="0.0000"
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                           yFract="0.5000"
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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>
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               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75473697"
                           y3="6.27256"
                           yFract="0.74319431"
                           z3="10.07195"
                           zFract="0.45328308"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32812"
                           xFract="0.74977725"
                           y3="4.23121"
                           yFract="0.5013282"
                           z3="4.18141"
                           zFract="0.18818227"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22912"
                           xFract="0.50108057"
                           y3="2.11281"
                           yFract="0.25033294"
                           z3="4.18851"
                           zFract="0.1885018"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00103"
                           xFract="0.00012204"
                           y3="4.19558"
                           yFract="0.49710664"
                           z3="6.3725"
                           zFract="0.28679118"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0982"
                           xFract="0.01163507"
                           y3="6.32374"
                           yFract="0.74925829"
                           z3="8.47137"
                           zFract="0.38124977"/>
                     <atom elementType="Ni"
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                           x3="2.10243"
                           xFract="0.24910308"
                           y3="4.17749"
                           yFract="0.49496327"
                           z3="8.49087"
                           zFract="0.38212736"/>
                     <atom elementType="Ni"
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                           x3="2.0878"
                           xFract="0.24736967"
                           y3="2.10191"
                           yFract="0.24904147"
                           z3="6.37754"
                           zFract="0.287018"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11151"
                           xFract="0.25017891"
                           y3="8.43456"
                           yFract="0.99935545"
                           z3="4.2159"
                           zFract="0.18973447"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04363"
                           xFract="0.00516943"
                           y3="0.02577"
                           yFract="0.00305332"
                           z3="6.40434"
                           zFract="0.28822412"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33859"
                           xFract="0.75101777"
                           y3="0.0629"
                           yFract="0.00745261"
                           z3="8.48667"
                           zFract="0.38193834"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33373"
                           xFract="0.75044194"
                           y3="8.40836"
                           yFract="0.99625118"
                           z3="4.2231"
                           zFract="0.19005851"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.00136137"
                           y3="2.12241"
                           yFract="0.25147038"
                           z3="4.20585"
                           zFract="0.18928218"/>
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                           x3="4.12432"
                           xFract="0.48866351"
                           y3="6.29537"
                           yFract="0.74589692"
                           z3="8.54353"
                           zFract="0.3844973"/>
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                           x3="0.02702"
                           xFract="0.00320142"
                           y3="2.10568"
                           yFract="0.24948815"
                           z3="8.62446"
                           zFract="0.38813951"/>
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                           id="a23"
                           x3="-0.00608"
                           xFract="-0.00072038"
                           y3="6.32749"
                           yFract="0.74970261"
                           z3="4.25864"
                           zFract="0.19165797"/>
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                           x3="6.35633"
                           xFract="0.75311967"
                           y3="6.32174"
                           yFract="0.74902133"
                           z3="6.33562"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.13759"
                           xFract="0.25326896"
                           y3="4.1931"
                           yFract="0.4968128"
                           z3="4.26524"
                           zFract="0.191955"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.18169"
                           xFract="0.4954609"
                           y3="4.18016"
                           yFract="0.49527962"
                           z3="6.4561"
                           zFract="0.29055356"/>
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                           id="a30"
                           x3="2.07766"
                           xFract="0.24616825"
                           y3="0.05775"
                           yFract="0.00684242"
                           z3="8.6471"
                           zFract="0.38915842"/>
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                           x3="4.15395"
                           xFract="0.49217417"
                           y3="2.09223"
                           yFract="0.24789455"
                           z3="8.69711"
                           zFract="0.39140909"/>
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                           x3="6.29844"
                           xFract="0.74626066"
                           y3="4.08753"
                           yFract="0.4843045"
                           z3="8.46753"
                           zFract="0.38107696"/>
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                           x3="2.1107"
                           xFract="0.25008294"
                           y3="6.34396"
                           yFract="0.75165403"
                           z3="6.3956"
                           zFract="0.28783078"/>
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                           xFract="0.49334123"
                           y3="0.07153"
                           yFract="0.00847512"
                           z3="6.42325"
                           zFract="0.28907516"/>
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                           xFract="0.75052962"
                           y3="2.12183"
                           yFract="0.25140166"
                           z3="6.34811"
                           zFract="0.28569352"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50105095"
                           y3="6.28669"
                           yFract="0.74486848"
                           z3="4.3071"
                           zFract="0.19383888"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36693"
                           xFract="0.75437559"
                           y3="6.2751"
                           yFract="0.74349526"
                           z3="10.07141"
                           zFract="0.45325878"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32779"
                           xFract="0.74973815"
                           y3="4.23079"
                           yFract="0.50127844"
                           z3="4.1810"
                           zFract="0.18816382"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22932"
                           xFract="0.50110427"
                           y3="2.11335"
                           yFract="0.25039692"
                           z3="4.18935"
                           zFract="0.1885396"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00197"
                           xFract="0.00023341"
                           y3="4.19481"
                           yFract="0.4970154"
                           z3="6.37383"
                           zFract="0.28685104"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09659"
                           xFract="0.01144431"
                           y3="6.32354"
                           yFract="0.7492346"
                           z3="8.47412"
                           zFract="0.38137354"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10387"
                           xFract="0.2492737"
                           y3="4.17299"
                           yFract="0.49443009"
                           z3="8.4907"
                           zFract="0.38211971"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08746"
                           xFract="0.24732938"
                           y3="2.10254"
                           yFract="0.24911611"
                           z3="6.37843"
                           zFract="0.28705806"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11206"
                           xFract="0.25024408"
                           y3="8.43447"
                           yFract="0.99934479"
                           z3="4.21655"
                           zFract="0.18976373"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04397"
                           xFract="0.00520972"
                           y3="0.02581"
                           yFract="0.00305806"
                           z3="6.40595"
                           zFract="0.28829658"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33887"
                           xFract="0.75105095"
                           y3="0.06077"
                           yFract="0.00720024"
                           z3="8.48872"
                           zFract="0.3820306"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33349"
                           xFract="0.75041351"
                           y3="8.40767"
                           yFract="0.99616943"
                           z3="4.22316"
                           zFract="0.19006121"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01079"
                           xFract="0.00127844"
                           y3="2.12235"
                           yFract="0.25146327"
                           z3="4.2064"
                           zFract="0.18930693"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.12489"
                           xFract="0.48873104"
                           y3="6.29363"
                           yFract="0.74569076"
                           z3="8.54588"
                           zFract="0.38460306"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0276"
                           xFract="0.00327014"
                           y3="2.10573"
                           yFract="0.24949408"
                           z3="8.6242"
                           zFract="0.38812781"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0066"
                           xFract="-0.00078199"
                           y3="6.32687"
                           yFract="0.74962915"
                           z3="4.2590"
                           zFract="0.19167417"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35613"
                           xFract="0.75309597"
                           y3="6.32086"
                           yFract="0.74891706"
                           z3="6.33834"
                           zFract="0.28525383"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13783"
                           xFract="0.25329739"
                           y3="4.19322"
                           yFract="0.49682701"
                           z3="4.26535"
                           zFract="0.19195995"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18189"
                           xFract="0.4954846"
                           y3="4.17963"
                           yFract="0.49521682"
                           z3="6.45803"
                           zFract="0.29064041"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.07845"
                           xFract="0.24626185"
                           y3="0.05771"
                           yFract="0.00683768"
                           z3="8.64725"
                           zFract="0.38916517"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15295"
                           xFract="0.49205569"
                           y3="2.09428"
                           yFract="0.24813744"
                           z3="8.69825"
                           zFract="0.3914604"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29753"
                           xFract="0.74615284"
                           y3="4.0877"
                           yFract="0.48432464"
                           z3="8.47285"
                           zFract="0.38131638"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1116"
                           xFract="0.25018957"
                           y3="6.34374"
                           yFract="0.75162796"
                           z3="6.39773"
                           zFract="0.28792664"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16453"
                           xFract="0.49342773"
                           y3="0.07185"
                           yFract="0.00851303"
                           z3="6.42504"
                           zFract="0.28915572"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33424"
                           xFract="0.75050237"
                           y3="2.12118"
                           yFract="0.25132464"
                           z3="6.35035"
                           zFract="0.28579433"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22897"
                           xFract="0.5010628"
                           y3="6.28652"
                           yFract="0.74484834"
                           z3="4.30864"
                           zFract="0.19390819"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01427"
                           xFract="0.00169076"
                           y3="2.11923"
                           yFract="0.2510936"
                           z3="6.24317"
                           zFract="0.28097075"/>
                     <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="2.1035"
                           xFract="0.24922986"
                           y3="-0.00326"
                           yFract="-0.00038626"
                           z3="6.25857"
                           zFract="0.28166382"/>
                     <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="-0.00322"
                           xFract="-0.00038152"
                           y3="8.40556"
                           yFract="0.99591943"
                           z3="4.27578"
                           zFract="0.19242934"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03193"
                           xFract="0.00378318"
                           y3="8.34233"
                           yFract="0.98842773"
                           z3="8.50815"
                           zFract="0.38290504"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24893602"
                           y3="2.11749"
                           yFract="0.25088744"
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                           zFract="0.19134698"/>
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                           xFract="0.23948697"
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                           yFract="0.26154265"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.49736967"
                           y3="2.19319"
                           yFract="0.25985664"
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                           zFract="0.27798605"/>
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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="0.75120735"
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                           zFract="0.28860216"/>
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                           yFract="0.0000"
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                           yFract="0.00103199"
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                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75333294"
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                           yFract="0.24766232"
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                           xFract="0.76192299"
                           y3="2.0737"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.99204265"
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                           yFract="0.74792654"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="1.99436"
                           xFract="0.23629858"
                           y3="4.18744"
                           yFract="0.49614218"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.42">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75383531"
                           y3="6.27891"
                           yFract="0.74394668"
                           z3="10.0706"
                           zFract="0.45322232"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74968128"
                           y3="4.23016"
                           yFract="0.50120379"
                           z3="4.18037"
                           zFract="0.18813546"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50113863"
                           y3="2.11417"
                           yFract="0.25049408"
                           z3="4.19059"
                           zFract="0.18859541"/>
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                           xFract="0.00040166"
                           y3="4.19365"
                           yFract="0.49687796"
                           z3="6.37584"
                           zFract="0.28694149"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.01115877"
                           y3="6.32323"
                           yFract="0.74919787"
                           z3="8.47824"
                           zFract="0.38155896"/>
                     <atom elementType="Ni"
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                           x3="2.10601"
                           xFract="0.24952725"
                           y3="4.16625"
                           yFract="0.49363152"
                           z3="8.49043"
                           zFract="0.38210756"/>
                     <atom elementType="Ni"
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                           x3="2.08694"
                           xFract="0.24726777"
                           y3="2.10349"
                           yFract="0.24922867"
                           z3="6.37976"
                           zFract="0.28711791"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11288"
                           xFract="0.25034123"
                           y3="8.43434"
                           yFract="0.99932938"
                           z3="4.21753"
                           zFract="0.18980783"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04449"
                           xFract="0.00527133"
                           y3="0.02586"
                           yFract="0.00306398"
                           z3="6.40835"
                           zFract="0.28840459"/>
                     <atom elementType="Mg"
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                           x3="6.33928"
                           xFract="0.75109953"
                           y3="0.05758"
                           yFract="0.00682227"
                           z3="8.49181"
                           zFract="0.38216967"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33313"
                           xFract="0.75037085"
                           y3="8.40664"
                           yFract="0.99604739"
                           z3="4.22327"
                           zFract="0.19006616"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00974"
                           xFract="0.00115403"
                           y3="2.12227"
                           yFract="0.25145379"
                           z3="4.20722"
                           zFract="0.18934383"/>
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                           xFract="0.48883175"
                           y3="6.2910"
                           yFract="0.74537915"
                           z3="8.5494"
                           zFract="0.38476148"/>
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                           xFract="0.00337322"
                           y3="2.10582"
                           yFract="0.24950474"
                           z3="8.62379"
                           zFract="0.38810936"/>
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                           x3="-0.00738"
                           xFract="-0.00087441"
                           y3="6.32595"
                           yFract="0.74952014"
                           z3="4.25954"
                           zFract="0.19169847"/>
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                           xFract="0.75306043"
                           y3="6.31954"
                           yFract="0.74876066"
                           z3="6.34242"
                           zFract="0.28543744"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.19339"
                           yFract="0.49684716"
                           z3="4.26551"
                           zFract="0.19196715"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.18218"
                           xFract="0.49551896"
                           y3="4.17884"
                           yFract="0.49512322"
                           z3="6.46092"
                           zFract="0.29077048"/>
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                           xFract="0.24640284"
                           y3="0.05765"
                           yFract="0.00683057"
                           z3="8.64748"
                           zFract="0.38917552"/>
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                           xFract="0.49187796"
                           y3="2.09735"
                           yFract="0.24850118"
                           z3="8.69996"
                           zFract="0.39153735"/>
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                           xFract="0.74599171"
                           y3="4.08794"
                           yFract="0.48435308"
                           z3="8.48082"
                           zFract="0.38167507"/>
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                           xFract="0.25034953"
                           y3="6.34342"
                           yFract="0.75159005"
                           z3="6.40093"
                           zFract="0.28807066"/>
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                           xFract="0.49355687"
                           y3="0.07234"
                           yFract="0.00857109"
                           z3="6.42772"
                           zFract="0.28927633"/>
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                           xFract="0.7504609"
                           y3="2.12022"
                           yFract="0.2512109"
                           z3="6.35371"
                           zFract="0.28594554"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.50108057"
                           y3="6.28628"
                           yFract="0.74481991"
                           z3="4.31095"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a23 a47" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
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                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36286"
                           xFract="0.75389336"
                           y3="6.27869"
                           yFract="0.74392062"
                           z3="10.07144"
                           zFract="0.45326013"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32753"
                           xFract="0.74970735"
                           y3="4.2302"
                           yFract="0.50120853"
                           z3="4.18063"
                           zFract="0.18814716"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22948"
                           xFract="0.50112322"
                           y3="2.11408"
                           yFract="0.25048341"
                           z3="4.19059"
                           zFract="0.18859541"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00274"
                           xFract="0.00032464"
                           y3="4.19402"
                           yFract="0.4969218"
                           z3="6.37572"
                           zFract="0.28693609"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09472"
                           xFract="0.01122275"
                           y3="6.32334"
                           yFract="0.7492109"
                           z3="8.47772"
                           zFract="0.38153555"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1057"
                           xFract="0.24949052"
                           y3="4.16811"
                           yFract="0.4938519"
                           z3="8.49062"
                           zFract="0.38211611"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08717"
                           xFract="0.24729502"
                           y3="2.10319"
                           yFract="0.24919313"
                           z3="6.37936"
                           zFract="0.28709991"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1128"
                           xFract="0.25033175"
                           y3="8.43437"
                           yFract="0.99933294"
                           z3="4.21747"
                           zFract="0.18980513"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04456"
                           xFract="0.00527962"
                           y3="0.02578"
                           yFract="0.0030545"
                           z3="6.40816"
                           zFract="0.28839604"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33914"
                           xFract="0.75108294"
                           y3="0.05817"
                           yFract="0.00689218"
                           z3="8.49151"
                           zFract="0.38215617"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33325"
                           xFract="0.75038507"
                           y3="8.40674"
                           yFract="0.99605924"
                           z3="4.22311"
                           zFract="0.19005896"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00993"
                           xFract="0.00117654"
                           y3="2.12225"
                           yFract="0.25145142"
                           z3="4.2071"
                           zFract="0.18933843"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.12533"
                           xFract="0.48878318"
                           y3="6.29122"
                           yFract="0.74540521"
                           z3="8.54915"
                           zFract="0.38475023"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02834"
                           xFract="0.00335782"
                           y3="2.10575"
                           yFract="0.24949645"
                           z3="8.6240"
                           zFract="0.38811881"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00719"
                           xFract="-0.0008519"
                           y3="6.32604"
                           yFract="0.74953081"
                           z3="4.25964"
                           zFract="0.19170297"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35587"
                           xFract="0.75306517"
                           y3="6.31956"
                           yFract="0.74876303"
                           z3="6.34173"
                           zFract="0.28540639"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1382"
                           xFract="0.25334123"
                           y3="4.1934"
                           yFract="0.49684834"
                           z3="4.26562"
                           zFract="0.1919721"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18219"
                           xFract="0.49552014"
                           y3="4.17902"
                           yFract="0.49514455"
                           z3="6.46075"
                           zFract="0.29076283"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.07959"
                           xFract="0.24639692"
                           y3="0.05749"
                           yFract="0.00681161"
                           z3="8.64762"
                           zFract="0.38918182"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15182"
                           xFract="0.4919218"
                           y3="2.0968"
                           yFract="0.24843602"
                           z3="8.70006"
                           zFract="0.39154185"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29623"
                           xFract="0.74599882"
                           y3="4.08759"
                           yFract="0.48431161"
                           z3="8.48009"
                           zFract="0.38164221"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11267"
                           xFract="0.25031635"
                           y3="6.34349"
                           yFract="0.75159834"
                           z3="6.40072"
                           zFract="0.28806121"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16543"
                           xFract="0.49353436"
                           y3="0.07232"
                           yFract="0.00856872"
                           z3="6.42773"
                           zFract="0.28927678"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33391"
                           xFract="0.75046327"
                           y3="2.12042"
                           yFract="0.2512346"
                           z3="6.35337"
                           zFract="0.28593024"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22934"
                           xFract="0.50110664"
                           y3="6.28622"
                           yFract="0.7448128"
                           z3="4.31066"
                           zFract="0.1939991"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01529"
                           xFract="0.00181161"
                           y3="2.11956"
                           yFract="0.2511327"
                           z3="6.24416"
                           zFract="0.2810153"/>
                     <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="2.10408"
                           xFract="0.24929858"
                           y3="-0.00246"
                           yFract="-0.00029147"
                           z3="6.2594"
                           zFract="0.28170117"/>
                     <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="-0.00245"
                           xFract="-0.00029028"
                           y3="8.4046"
                           yFract="0.99580569"
                           z3="4.27728"
                           zFract="0.19249685"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03343"
                           xFract="0.0039609"
                           y3="8.34319"
                           yFract="0.98852962"
                           z3="8.5082"
                           zFract="0.38290729"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24887796"
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                           yFract="0.25094668"
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                           zFract="0.19131593"/>
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                           z3="8.46343"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.19434"
                           yFract="0.25999289"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.75112441"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00645261"
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                           xFract="0.49401303"
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                           yFract="0.2500"
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                           xFract="0.75322275"
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                           yFract="0.24775829"
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                           xFract="0.76199052"
                           y3="2.07338"
                           yFract="0.24566114"
                           z3="8.55542"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.99204976"
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                           yFract="0.7479455"
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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="1.99473"
                           xFract="0.23634242"
                           y3="4.18662"
                           yFract="0.49604502"
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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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.45">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75368839"
                           y3="6.28072"
                           yFract="0.74416114"
                           z3="10.07338"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.22989"
                           yFract="0.5011718"
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                           zFract="0.18816202"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.5000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.11437"
                           yFract="0.25051777"
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                           xFract="0.00020972"
                           y3="4.19431"
                           yFract="0.49695616"
                           z3="6.37678"
                           zFract="0.2869838"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           y3="6.32347"
                           yFract="0.7492263"
                           z3="8.47909"
                           zFract="0.38159721"/>
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                           xFract="0.24956043"
                           y3="4.16894"
                           yFract="0.49395024"
                           z3="8.49098"
                           zFract="0.38213231"/>
                     <atom elementType="Ni"
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                           xFract="0.24733175"
                           y3="2.10295"
                           yFract="0.24916469"
                           z3="6.37911"
                           zFract="0.28708866"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11314"
                           xFract="0.25037204"
                           y3="8.43436"
                           yFract="0.99933175"
                           z3="4.21798"
                           zFract="0.18982808"/>
                     <atom elementType="Mg"
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                           x3="0.04516"
                           xFract="0.00535071"
                           y3="0.02555"
                           yFract="0.00302725"
                           z3="6.40926"
                           zFract="0.28844554"/>
                     <atom elementType="Mg"
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                           xFract="0.75106754"
                           y3="0.0577"
                           yFract="0.00683649"
                           z3="8.49279"
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                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="8.40631"
                           yFract="0.99600829"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
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                           zFract="0.09495005"/>
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                           y3="2.12214"
                           yFract="0.25143839"
                           z3="4.20732"
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                           y3="6.29004"
                           yFract="0.7452654"
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                           zFract="0.38482808"/>
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                           y3="2.1056"
                           yFract="0.24947867"
                           z3="8.62434"
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                           yFract="0.74948578"
                           z3="4.26033"
                           zFract="0.19173402"/>
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                           yFract="0.74866114"
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                           yFract="0.2500"
                           z3="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.49686611"
                           z3="4.26606"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.49554502"
                           y3="4.17901"
                           yFract="0.49514336"
                           z3="6.46229"
                           zFract="0.29083213"/>
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                           xFract="0.2464763"
                           y3="0.05699"
                           yFract="0.00675237"
                           z3="8.64819"
                           zFract="0.38920747"/>
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                           xFract="0.49192773"
                           y3="2.0973"
                           yFract="0.24849526"
                           z3="8.70156"
                           zFract="0.39160936"/>
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                           xFract="0.74590758"
                           y3="4.0867"
                           yFract="0.48420616"
                           z3="8.48353"
                           zFract="0.38179703"/>
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                           xFract="0.25033175"
                           y3="6.34348"
                           yFract="0.75159716"
                           z3="6.40233"
                           zFract="0.28813366"/>
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                           xFract="0.49355806"
                           y3="0.07259"
                           yFract="0.00860071"
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                           yFract="0.25122512"
                           z3="6.35471"
                           zFract="0.28599055"/>
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                     <bond atomRefs2="a17 a60" order="S"/>
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                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a23 a47" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
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                     <bond atomRefs2="a27 a65" order="S"/>
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                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
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                     <bond atomRefs2="a34 a58" order="S"/>
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                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.35071"
                           xFract="0.75245379"
                           y3="6.29293"
                           yFract="0.74560782"
                           z3="10.08504"
                           zFract="0.45387219"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3298"
                           xFract="0.7499763"
                           y3="4.2280"
                           yFract="0.50094787"
                           z3="4.18296"
                           zFract="0.18825203"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22814"
                           xFract="0.50096445"
                           y3="2.11615"
                           yFract="0.25072867"
                           z3="4.19664"
                           zFract="0.18886769"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00399"
                           xFract="-0.00047275"
                           y3="4.19605"
                           yFract="0.49716232"
                           z3="6.38314"
                           zFract="0.28727003"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09409"
                           xFract="0.0111481"
                           y3="6.32422"
                           yFract="0.74931517"
                           z3="8.48727"
                           zFract="0.38196535"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10981"
                           xFract="0.24997749"
                           y3="4.17388"
                           yFract="0.49453555"
                           z3="8.49318"
                           zFract="0.38223132"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08935"
                           xFract="0.24755332"
                           y3="2.10154"
                           yFract="0.24899763"
                           z3="6.37758"
                           zFract="0.2870198"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11514"
                           xFract="0.250609"
                           y3="8.43432"
                           yFract="0.99932701"
                           z3="4.22106"
                           zFract="0.1899667"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04876"
                           xFract="0.00577725"
                           y3="0.02422"
                           yFract="0.00286967"
                           z3="6.41591"
                           zFract="0.28874482"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33822"
                           xFract="0.75097393"
                           y3="0.05491"
                           yFract="0.00650592"
                           z3="8.50048"
                           zFract="0.38255986"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33413"
                           xFract="0.75048934"
                           y3="8.40373"
                           yFract="0.99570261"
                           z3="4.22038"
                           zFract="0.18993609"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00869"
                           xFract="0.00102962"
                           y3="2.12148"
                           yFract="0.25136019"
                           z3="4.20865"
                           zFract="0.18940819"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.12103"
                           xFract="0.4882737"
                           y3="6.28292"
                           yFract="0.7444218"
                           z3="8.56128"
                           zFract="0.38529613"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02983"
                           xFract="0.00353436"
                           y3="2.10471"
                           yFract="0.24937322"
                           z3="8.62636"
                           zFract="0.38822502"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00701"
                           xFract="-0.00083057"
                           y3="6.32337"
                           yFract="0.74921445"
                           z3="4.26444"
                           zFract="0.19191899"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35524"
                           xFract="0.75299052"
                           y3="6.31354"
                           yFract="0.74804976"
                           z3="6.3475"
                           zFract="0.28566607"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14003"
                           xFract="0.25355806"
                           y3="4.19447"
                           yFract="0.49697512"
                           z3="4.26868"
                           zFract="0.19210981"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18368"
                           xFract="0.49569668"
                           y3="4.17893"
                           yFract="0.49513389"
                           z3="6.47153"
                           zFract="0.29124797"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08429"
                           xFract="0.24695379"
                           y3="0.05395"
                           yFract="0.00639218"
                           z3="8.65159"
                           zFract="0.38936049"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15219"
                           xFract="0.49196564"
                           y3="2.10031"
                           yFract="0.2488519"
                           z3="8.71057"
                           zFract="0.39201485"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29081"
                           xFract="0.74535664"
                           y3="4.08135"
                           yFract="0.48357227"
                           z3="8.50412"
                           zFract="0.38272367"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11356"
                           xFract="0.2504218"
                           y3="6.34343"
                           yFract="0.75159123"
                           z3="6.41205"
                           zFract="0.28857111"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16679"
                           xFract="0.4936955"
                           y3="0.07425"
                           yFract="0.00879739"
                           z3="6.44129"
                           zFract="0.28988704"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33253"
                           xFract="0.75029976"
                           y3="2.11987"
                           yFract="0.25116943"
                           z3="6.36277"
                           zFract="0.28635329"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2348"
                           xFract="0.50175355"
                           y3="6.28379"
                           yFract="0.74452488"
                           z3="4.31592"
                           zFract="0.19423582"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01483"
                           xFract="0.00175711"
                           y3="2.11882"
                           yFract="0.25104502"
                           z3="6.24763"
                           zFract="0.28117147"/>
                     <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="2.10512"
                           xFract="0.2494218"
                           y3="-0.00277"
                           yFract="-0.0003282"
                           z3="6.26309"
                           zFract="0.28186724"/>
                     <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="-0.00195"
                           xFract="-0.00023104"
                           y3="8.40159"
                           yFract="0.99544905"
                           z3="4.2841"
                           zFract="0.19280378"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03949"
                           xFract="0.00467891"
                           y3="8.34563"
                           yFract="0.98881872"
                           z3="8.51023"
                           zFract="0.38299865"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24863863"
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                           yFract="0.25154384"
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                           zFract="0.19136679"/>
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                           xFract="0.23963389"
                           y3="2.20273"
                           yFract="0.26098697"
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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="0.4966481"
                           y3="2.19623"
                           yFract="0.26021682"
                           z3="6.18989"
                           zFract="0.27857291"/>
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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="0.75094905"
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                           zFract="0.28914941"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50108531"
                           y3="0.05064"
                           yFract="0.0060"
                           z3="4.22894"
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                           xFract="0.49298341"
                           y3="0.01323"
                           yFract="0.00156754"
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                           zFract="0.38581953"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
                           x3="6.35586"
                           xFract="0.75306398"
                           y3="2.09054"
                           yFract="0.24769431"
                           z3="4.20619"
                           zFract="0.18929748"/>
                     <atom elementType="O"
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                           x3="6.43322"
                           xFract="0.76222986"
                           y3="2.06839"
                           yFract="0.24506991"
                           z3="8.56268"
                           zFract="0.38535914"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.9920391"
                           y3="6.3123"
                           yFract="0.74790284"
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                           zFract="0.29071197"/>
                     <atom elementType="O"
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                           x3="2.1100"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.48">
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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="6.30921"
                           yFract="0.74753673"
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                           xFract="0.0000"
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                           z3="8.49611"
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                           y3="2.09966"
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                           z3="6.37554"
                           zFract="0.28692799"/>
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                           y3="8.43427"
                           yFract="0.99932109"
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                           y3="6.3300"
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                           y3="4.17882"
                           yFract="0.49512085"
                           z3="6.48386"
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                           y3="2.10434"
                           yFract="0.24932938"
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                           y3="4.07423"
                           yFract="0.48272867"
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                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
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                     <bond atomRefs2="a31 a58" order="S"/>
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                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
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                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
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                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
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                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.34349"
                           xFract="0.75159834"
                           y3="6.30274"
                           yFract="0.74677014"
                           z3="10.09563"
                           zFract="0.45434878"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33002"
                           xFract="0.75000237"
                           y3="4.22665"
                           yFract="0.50078791"
                           z3="4.18484"
                           zFract="0.18833663"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22778"
                           xFract="0.5009218"
                           y3="2.11761"
                           yFract="0.25090166"
                           z3="4.20044"
                           zFract="0.1890387"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00724"
                           xFract="-0.00085782"
                           y3="4.19714"
                           yFract="0.49729147"
                           z3="6.38836"
                           zFract="0.28750495"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09333"
                           xFract="0.01105806"
                           y3="6.32495"
                           yFract="0.74940166"
                           z3="8.49339"
                           zFract="0.38224077"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11138"
                           xFract="0.25016351"
                           y3="4.17597"
                           yFract="0.49478318"
                           z3="8.49575"
                           zFract="0.38234698"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08987"
                           xFract="0.24761493"
                           y3="2.10078"
                           yFract="0.24890758"
                           z3="6.37711"
                           zFract="0.28699865"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11673"
                           xFract="0.25079739"
                           y3="8.43379"
                           yFract="0.99926422"
                           z3="4.22333"
                           zFract="0.19006886"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.05033"
                           xFract="0.00596327"
                           y3="0.02329"
                           yFract="0.00275948"
                           z3="6.42016"
                           zFract="0.28893609"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33769"
                           xFract="0.75091114"
                           y3="0.05398"
                           yFract="0.00639573"
                           z3="8.50609"
                           zFract="0.38281233"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33468"
                           xFract="0.7505545"
                           y3="8.40248"
                           yFract="0.9955545"
                           z3="4.21995"
                           zFract="0.18991674"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00799"
                           xFract="0.00094668"
                           y3="2.12084"
                           yFract="0.25128436"
                           z3="4.21026"
                           zFract="0.18948065"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.11942"
                           xFract="0.48808294"
                           y3="6.27887"
                           yFract="0.74394194"
                           z3="8.56946"
                           zFract="0.38566427"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03108"
                           xFract="0.00368246"
                           y3="2.10397"
                           yFract="0.24928555"
                           z3="8.62828"
                           zFract="0.38831143"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00641"
                           xFract="-0.00075948"
                           y3="6.32218"
                           yFract="0.74907346"
                           z3="4.26788"
                           zFract="0.19207381"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35541"
                           xFract="0.75301066"
                           y3="6.31022"
                           yFract="0.7476564"
                           z3="6.35102"
                           zFract="0.28582448"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14132"
                           xFract="0.2537109"
                           y3="4.19537"
                           yFract="0.49708175"
                           z3="4.27132"
                           zFract="0.19222862"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18478"
                           xFract="0.49582701"
                           y3="4.17885"
                           yFract="0.49512441"
                           z3="6.4773"
                           zFract="0.29150765"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08643"
                           xFract="0.24720735"
                           y3="0.05224"
                           yFract="0.00618957"
                           z3="8.6549"
                           zFract="0.38950945"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15234"
                           xFract="0.49198341"
                           y3="2.10152"
                           yFract="0.24899526"
                           z3="8.71828"
                           zFract="0.39236184"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28865"
                           xFract="0.74510071"
                           y3="4.07684"
                           yFract="0.48303791"
                           z3="8.5176"
                           zFract="0.38333033"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1138"
                           xFract="0.25045024"
                           y3="6.34348"
                           yFract="0.75159716"
                           z3="6.41706"
                           zFract="0.28879658"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16757"
                           xFract="0.49378791"
                           y3="0.07537"
                           yFract="0.00893009"
                           z3="6.44919"
                           zFract="0.29024257"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33192"
                           xFract="0.75022749"
                           y3="2.11928"
                           yFract="0.25109953"
                           z3="6.36806"
                           zFract="0.28659136"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23683"
                           xFract="0.50199408"
                           y3="6.28248"
                           yFract="0.74436967"
                           z3="4.31917"
                           zFract="0.19438209"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01402"
                           xFract="0.00166114"
                           y3="2.11855"
                           yFract="0.25101303"
                           z3="6.24963"
                           zFract="0.28126148"/>
                     <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="2.10609"
                           xFract="0.24953673"
                           y3="-0.0039"
                           yFract="-0.00046209"
                           z3="6.26499"
                           zFract="0.28195275"/>
                     <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="-0.00176"
                           xFract="-0.00020853"
                           y3="8.39962"
                           yFract="0.99521564"
                           z3="4.28787"
                           zFract="0.19297345"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04387"
                           xFract="0.00519787"
                           y3="8.34706"
                           yFract="0.98898815"
                           z3="8.51256"
                           zFract="0.38310351"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24852844"
                           y3="2.12626"
                           yFract="0.25192654"
                           z3="4.25379"
                           zFract="0.19143969"/>
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                           xFract="0.23974171"
                           y3="2.19961"
                           yFract="0.2606173"
                           z3="8.45802"
                           zFract="0.38064896"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49641706"
                           y3="2.19758"
                           yFract="0.26037678"
                           z3="6.19685"
                           zFract="0.27888614"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75087204"
                           y3="-0.06383"
                           yFract="-0.0075628"
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                           zFract="0.28937669"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50124052"
                           y3="0.04761"
                           yFract="0.005641"
                           z3="4.23213"
                           zFract="0.1904649"/>
                     <atom elementType="O"
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                           xFract="0.49232227"
                           y3="0.01641"
                           yFract="0.00194431"
                           z3="8.57633"
                           zFract="0.38597345"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.35522"
                           xFract="0.75298815"
                           y3="2.08984"
                           yFract="0.24761137"
                           z3="4.20906"
                           zFract="0.18942664"/>
                     <atom elementType="O"
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                           x3="6.43456"
                           xFract="0.76238863"
                           y3="2.06423"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
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                     <bond atomRefs2="a40 a52" order="S"/>
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                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" 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.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.33461"
                           xFract="0.75054621"
                           y3="6.31946"
                           yFract="0.74875118"
                           z3="10.11568"
                           zFract="0.45525113"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3266"
                           xFract="0.74959716"
                           y3="4.22495"
                           yFract="0.50058649"
                           z3="4.18886"
                           zFract="0.18851755"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2288"
                           xFract="0.50104265"
                           y3="2.1201"
                           yFract="0.25119668"
                           z3="4.2057"
                           zFract="0.18927543"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00866"
                           xFract="-0.00102607"
                           y3="4.19805"
                           yFract="0.49739929"
                           z3="6.39737"
                           zFract="0.28791044"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09114"
                           xFract="0.01079858"
                           y3="6.32656"
                           yFract="0.74959242"
                           z3="8.50234"
                           zFract="0.38264356"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11041"
                           xFract="0.25004858"
                           y3="4.17385"
                           yFract="0.49453199"
                           z3="8.50247"
                           zFract="0.38264941"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08781"
                           xFract="0.24737085"
                           y3="2.10059"
                           yFract="0.24888507"
                           z3="6.37861"
                           zFract="0.28706616"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11932"
                           xFract="0.25110427"
                           y3="8.43145"
                           yFract="0.99898697"
                           z3="4.22653"
                           zFract="0.19021287"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0491"
                           xFract="0.00581754"
                           y3="0.02214"
                           yFract="0.00262322"
                           z3="6.42409"
                           zFract="0.28911296"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33709"
                           xFract="0.75084005"
                           y3="0.05626"
                           yFract="0.00666588"
                           z3="8.51388"
                           zFract="0.38316292"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33538"
                           xFract="0.75063744"
                           y3="8.40282"
                           yFract="0.99559479"
                           z3="4.22353"
                           zFract="0.19007786"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00728"
                           xFract="0.00086256"
                           y3="2.11952"
                           yFract="0.25112796"
                           z3="4.21454"
                           zFract="0.18967327"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.12081"
                           xFract="0.48824763"
                           y3="6.27706"
                           yFract="0.74372749"
                           z3="8.58267"
                           zFract="0.38625878"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03379"
                           xFract="0.00400355"
                           y3="2.10264"
                           yFract="0.24912796"
                           z3="8.63239"
                           zFract="0.3884964"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00402"
                           xFract="-0.0004763"
                           y3="6.3221"
                           yFract="0.74906398"
                           z3="4.27403"
                           zFract="0.19235059"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3574"
                           xFract="0.75324645"
                           y3="6.30711"
                           yFract="0.74728791"
                           z3="6.35562"
                           zFract="0.2860315"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14356"
                           xFract="0.2539763"
                           y3="4.19728"
                           yFract="0.49730806"
                           z3="4.27732"
                           zFract="0.19249865"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18679"
                           xFract="0.49606517"
                           y3="4.17867"
                           yFract="0.49510308"
                           z3="6.48204"
                           zFract="0.29172097"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08677"
                           xFract="0.24724763"
                           y3="0.05154"
                           yFract="0.00610664"
                           z3="8.66215"
                           zFract="0.38983573"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15226"
                           xFract="0.49197393"
                           y3="2.10007"
                           yFract="0.24882346"
                           z3="8.7327"
                           zFract="0.3930108"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28969"
                           xFract="0.74522393"
                           y3="4.06864"
                           yFract="0.48206635"
                           z3="8.53106"
                           zFract="0.38393609"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11314"
                           xFract="0.25037204"
                           y3="6.34382"
                           yFract="0.75163744"
                           z3="6.41735"
                           zFract="0.28880963"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16838"
                           xFract="0.49388389"
                           y3="0.0766"
                           yFract="0.00907583"
                           z3="6.45814"
                           zFract="0.29064536"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33185"
                           xFract="0.75021919"
                           y3="2.11769"
                           yFract="0.25091114"
                           z3="6.37345"
                           zFract="0.28683393"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2352"
                           xFract="0.50180095"
                           y3="6.28139"
                           yFract="0.74424052"
                           z3="4.32348"
                           zFract="0.19457606"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01124"
                           xFract="0.00133175"
                           y3="2.11878"
                           yFract="0.25104028"
                           z3="6.25187"
                           zFract="0.28136229"/>
                     <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="2.10841"
                           xFract="0.24981161"
                           y3="-0.00846"
                           yFract="-0.00100237"
                           z3="6.26624"
                           zFract="0.282009"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00021919"
                           y3="8.39665"
                           yFract="0.99486374"
                           z3="4.2914"
                           zFract="0.19313231"/>
                     <atom elementType="O"
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                           xFract="0.006141"
                           y3="8.34873"
                           yFract="0.98918602"
                           z3="8.51922"
                           zFract="0.38340324"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24850829"
                           y3="2.13096"
                           yFract="0.25248341"
                           z3="4.25901"
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                           xFract="0.24002607"
                           y3="2.19675"
                           yFract="0.26027844"
                           z3="8.45935"
                           zFract="0.38070882"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4964218"
                           y3="2.19998"
                           yFract="0.26066114"
                           z3="6.20763"
                           zFract="0.27937129"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75088033"
                           y3="-0.06895"
                           yFract="-0.00816943"
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                           zFract="0.28962241"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50142062"
                           y3="0.0413"
                           yFract="0.00489336"
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                           xFract="0.49135545"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
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                     <bond atomRefs2="a40 a52" order="S"/>
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                     <bond atomRefs2="a41 a69" 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.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.32648"
                           xFract="0.74958294"
                           y3="6.33474"
                           yFract="0.75056161"
                           z3="10.12245"
                           zFract="0.45555581"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32467"
                           xFract="0.74936848"
                           y3="4.2242"
                           yFract="0.50049763"
                           z3="4.19247"
                           zFract="0.18868002"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22965"
                           xFract="0.50114336"
                           y3="2.12177"
                           yFract="0.25139455"
                           z3="4.20974"
                           zFract="0.18945725"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00946"
                           xFract="-0.00112085"
                           y3="4.19844"
                           yFract="0.4974455"
                           z3="6.4044"
                           zFract="0.28822682"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.08955"
                           xFract="0.01061019"
                           y3="6.32782"
                           yFract="0.74974171"
                           z3="8.50956"
                           zFract="0.3829685"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10988"
                           xFract="0.24998578"
                           y3="4.17137"
                           yFract="0.49423815"
                           z3="8.50836"
                           zFract="0.38291449"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08587"
                           xFract="0.247141"
                           y3="2.10052"
                           yFract="0.24887678"
                           z3="6.38068"
                           zFract="0.28715932"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12153"
                           xFract="0.25136611"
                           y3="8.42956"
                           yFract="0.99876303"
                           z3="4.22889"
                           zFract="0.19031908"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04772"
                           xFract="0.00565403"
                           y3="0.02123"
                           yFract="0.0025154"
                           z3="6.4270"
                           zFract="0.28924392"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33673"
                           xFract="0.75079739"
                           y3="0.05818"
                           yFract="0.00689336"
                           z3="8.52005"
                           zFract="0.38344059"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33546"
                           xFract="0.75064692"
                           y3="8.40318"
                           yFract="0.99563744"
                           z3="4.22703"
                           zFract="0.19023537"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00695"
                           xFract="0.00082346"
                           y3="2.11879"
                           yFract="0.25104147"
                           z3="4.21793"
                           zFract="0.18982583"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.12285"
                           xFract="0.48848934"
                           y3="6.2764"
                           yFract="0.74364929"
                           z3="8.59311"
                           zFract="0.38672862"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03597"
                           xFract="0.00426185"
                           y3="2.10143"
                           yFract="0.2489846"
                           z3="8.63612"
                           zFract="0.38866427"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00226"
                           xFract="-0.00026777"
                           y3="6.32212"
                           yFract="0.74906635"
                           z3="4.27872"
                           zFract="0.19256166"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35865"
                           xFract="0.75339455"
                           y3="6.30477"
                           yFract="0.74701066"
                           z3="6.35933"
                           zFract="0.28619847"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14525"
                           xFract="0.25417654"
                           y3="4.1984"
                           yFract="0.49744076"
                           z3="4.28221"
                           zFract="0.19271872"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.1884"
                           xFract="0.49625592"
                           y3="4.17848"
                           yFract="0.49508057"
                           z3="6.48525"
                           zFract="0.29186544"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08647"
                           xFract="0.24721209"
                           y3="0.05126"
                           yFract="0.00607346"
                           z3="8.6685"
                           zFract="0.39012151"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15208"
                           xFract="0.49195261"
                           y3="2.09932"
                           yFract="0.2487346"
                           z3="8.74498"
                           zFract="0.39356346"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29098"
                           xFract="0.74537678"
                           y3="4.06204"
                           yFract="0.48128436"
                           z3="8.54059"
                           zFract="0.38436499"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11265"
                           xFract="0.25031398"
                           y3="6.34394"
                           yFract="0.75165166"
                           z3="6.41766"
                           zFract="0.28882358"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16876"
                           xFract="0.49392891"
                           y3="0.07747"
                           yFract="0.00917891"
                           z3="6.46433"
                           zFract="0.29092394"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33183"
                           xFract="0.75021682"
                           y3="2.11622"
                           yFract="0.25073697"
                           z3="6.37742"
                           zFract="0.2870126"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23386"
                           xFract="0.50164218"
                           y3="6.28112"
                           yFract="0.74420853"
                           z3="4.32673"
                           zFract="0.19472232"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00904"
                           xFract="0.00107109"
                           y3="2.1190"
                           yFract="0.25106635"
                           z3="6.25375"
                           zFract="0.28144689"/>
                     <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="2.10998"
                           xFract="0.24999763"
                           y3="-0.01212"
                           yFract="-0.00143602"
                           z3="6.26685"
                           zFract="0.28203645"/>
                     <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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                           xFract="-0.00019905"
                           y3="8.39454"
                           yFract="0.99461374"
                           z3="4.2938"
                           zFract="0.19324032"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00690047"
                           y3="8.34996"
                           yFract="0.98933175"
                           z3="8.52499"
                           zFract="0.38366292"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.09764"
                           xFract="0.24853555"
                           y3="2.13441"
                           yFract="0.25289218"
                           z3="4.26368"
                           zFract="0.19188479"/>
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                           xFract="0.24027251"
                           y3="2.19505"
                           yFract="0.26007701"
                           z3="8.4613"
                           zFract="0.38079658"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.19042"
                           xFract="0.49649526"
                           y3="2.20188"
                           yFract="0.26088626"
                           z3="6.21643"
                           zFract="0.27976733"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75091232"
                           y3="-0.07238"
                           yFract="-0.00857583"
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                           zFract="0.28980513"/>
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                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.32689"
                           xFract="0.74963152"
                           y3="6.33397"
                           yFract="0.75047038"
                           z3="10.12211"
                           zFract="0.4555405"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32477"
                           xFract="0.74938033"
                           y3="4.22424"
                           yFract="0.50050237"
                           z3="4.19228"
                           zFract="0.18867147"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22961"
                           xFract="0.50113863"
                           y3="2.12168"
                           yFract="0.25138389"
                           z3="4.20953"
                           zFract="0.18944779"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00942"
                           xFract="-0.00111611"
                           y3="4.19842"
                           yFract="0.49744313"
                           z3="6.40405"
                           zFract="0.28821107"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.01061967"
                           y3="6.32775"
                           yFract="0.74973341"
                           z3="8.50919"
                           zFract="0.38295185"/>
                     <atom elementType="Ni"
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                           x3="2.1099"
                           xFract="0.24998815"
                           y3="4.1715"
                           yFract="0.49425355"
                           z3="8.50806"
                           zFract="0.38290099"/>
                     <atom elementType="Ni"
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                           x3="2.08597"
                           xFract="0.24715284"
                           y3="2.10053"
                           yFract="0.24887796"
                           z3="6.38057"
                           zFract="0.28715437"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12142"
                           xFract="0.25135308"
                           y3="8.42965"
                           yFract="0.9987737"
                           z3="4.22877"
                           zFract="0.19031368"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04779"
                           xFract="0.00566232"
                           y3="0.02128"
                           yFract="0.00252133"
                           z3="6.42685"
                           zFract="0.28923717"/>
                     <atom elementType="Mg"
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                           x3="6.33675"
                           xFract="0.75079976"
                           y3="0.05808"
                           yFract="0.00688152"
                           z3="8.51974"
                           zFract="0.38342664"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75064692"
                           y3="8.40316"
                           yFract="0.99563507"
                           z3="4.22685"
                           zFract="0.19022727"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00082464"
                           y3="2.11883"
                           yFract="0.25104621"
                           z3="4.21776"
                           zFract="0.18981818"/>
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                           xFract="0.4884763"
                           y3="6.27644"
                           yFract="0.74365403"
                           z3="8.59258"
                           zFract="0.38670477"/>
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                           xFract="0.00424882"
                           y3="2.10149"
                           yFract="0.24899171"
                           z3="8.63594"
                           zFract="0.38865617"/>
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                           xFract="-0.00027844"
                           y3="6.32212"
                           yFract="0.74906635"
                           z3="4.27848"
                           zFract="0.19255086"/>
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                           xFract="0.75338744"
                           y3="6.30489"
                           yFract="0.74702488"
                           z3="6.35914"
                           zFract="0.28618992"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25416588"
                           y3="4.19834"
                           yFract="0.49743365"
                           z3="4.28197"
                           zFract="0.19270792"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49624645"
                           y3="4.17849"
                           yFract="0.49508175"
                           z3="6.48508"
                           zFract="0.29185779"/>
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                           xFract="0.24721327"
                           y3="0.05128"
                           yFract="0.00607583"
                           z3="8.66818"
                           zFract="0.39010711"/>
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                           xFract="0.49195379"
                           y3="2.09936"
                           yFract="0.24873934"
                           z3="8.74436"
                           zFract="0.39353555"/>
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                           xFract="0.74536848"
                           y3="4.06238"
                           yFract="0.48132464"
                           z3="8.54011"
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                           xFract="0.25031754"
                           y3="6.34393"
                           yFract="0.75165047"
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                           zFract="0.28882268"/>
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                           xFract="0.49392654"
                           y3="0.07743"
                           yFract="0.00917417"
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                           xFract="0.75021682"
                           y3="2.11629"
                           yFract="0.25074526"
                           z3="6.37722"
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                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
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                     <bond atomRefs2="a40 a52" 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.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.32668"
                           xFract="0.74960664"
                           y3="6.33437"
                           yFract="0.75051777"
                           z3="10.12229"
                           zFract="0.4555486"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32472"
                           xFract="0.74937441"
                           y3="4.22422"
                           yFract="0.5005"
                           z3="4.19238"
                           zFract="0.18867597"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22963"
                           xFract="0.501141"
                           y3="2.12173"
                           yFract="0.25138981"
                           z3="4.20964"
                           zFract="0.18945275"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00944"
                           xFract="-0.00111848"
                           y3="4.19843"
                           yFract="0.49744431"
                           z3="6.40423"
                           zFract="0.28821917"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.08959"
                           xFract="0.01061493"
                           y3="6.32779"
                           yFract="0.74973815"
                           z3="8.50938"
                           zFract="0.3829604"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10989"
                           xFract="0.24998697"
                           y3="4.17143"
                           yFract="0.49424526"
                           z3="8.50821"
                           zFract="0.38290774"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08592"
                           xFract="0.24714692"
                           y3="2.10052"
                           yFract="0.24887678"
                           z3="6.38062"
                           zFract="0.28715662"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12148"
                           xFract="0.25136019"
                           y3="8.4296"
                           yFract="0.99876777"
                           z3="4.22884"
                           zFract="0.19031683"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04776"
                           xFract="0.00565877"
                           y3="0.02126"
                           yFract="0.00251896"
                           z3="6.42693"
                           zFract="0.28924077"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33674"
                           xFract="0.75079858"
                           y3="0.05813"
                           yFract="0.00688744"
                           z3="8.5199"
                           zFract="0.38343384"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33546"
                           xFract="0.75064692"
                           y3="8.40317"
                           yFract="0.99563626"
                           z3="4.22694"
                           zFract="0.19023132"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00696"
                           xFract="0.00082464"
                           y3="2.11881"
                           yFract="0.25104384"
                           z3="4.21784"
                           zFract="0.18982178"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1228"
                           xFract="0.48848341"
                           y3="6.27642"
                           yFract="0.74365166"
                           z3="8.59285"
                           zFract="0.38671692"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03591"
                           xFract="0.00425474"
                           y3="2.10146"
                           yFract="0.24898815"
                           z3="8.63603"
                           zFract="0.38866022"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00231"
                           xFract="-0.0002737"
                           y3="6.32212"
                           yFract="0.74906635"
                           z3="4.2786"
                           zFract="0.19255626"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35862"
                           xFract="0.753391"
                           y3="6.30483"
                           yFract="0.74701777"
                           z3="6.35924"
                           zFract="0.28619442"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1452"
                           xFract="0.25417062"
                           y3="4.19837"
                           yFract="0.4974372"
                           z3="4.28209"
                           zFract="0.19271332"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18836"
                           xFract="0.49625118"
                           y3="4.17849"
                           yFract="0.49508175"
                           z3="6.48517"
                           zFract="0.29186184"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08648"
                           xFract="0.24721327"
                           y3="0.05127"
                           yFract="0.00607464"
                           z3="8.66834"
                           zFract="0.39011431"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15208"
                           xFract="0.49195261"
                           y3="2.09934"
                           yFract="0.24873697"
                           z3="8.74468"
                           zFract="0.39354995"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29095"
                           xFract="0.74537322"
                           y3="4.0622"
                           yFract="0.48130332"
                           z3="8.54036"
                           zFract="0.38435464"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11266"
                           xFract="0.25031517"
                           y3="6.34394"
                           yFract="0.75165166"
                           z3="6.41765"
                           zFract="0.28882313"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16875"
                           xFract="0.49392773"
                           y3="0.07745"
                           yFract="0.00917654"
                           z3="6.46418"
                           zFract="0.29091719"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33183"
                           xFract="0.75021682"
                           y3="2.11625"
                           yFract="0.25074052"
                           z3="6.37732"
                           zFract="0.2870081"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23389"
                           xFract="0.50164573"
                           y3="6.28113"
                           yFract="0.74420972"
                           z3="4.32665"
                           zFract="0.19471872"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.0091"
                           xFract="0.0010782"
                           y3="2.1190"
                           yFract="0.25106635"
                           z3="6.2537"
                           zFract="0.28144464"/>
                     <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="2.10994"
                           xFract="0.24999289"
                           y3="-0.01203"
                           yFract="-0.00142536"
                           z3="6.26684"
                           zFract="0.282036"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.00168"
                           xFract="-0.00019905"
                           y3="8.39459"
                           yFract="0.99461967"
                           z3="4.29374"
                           zFract="0.19323762"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00688152"
                           y3="8.34993"
                           yFract="0.9893282"
                           z3="8.52485"
                           zFract="0.38365662"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.09763"
                           xFract="0.24853436"
                           y3="2.13432"
                           yFract="0.25288152"
                           z3="4.26356"
                           zFract="0.19187939"/>
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                           x3="2.02785"
                           xFract="0.24026659"
                           y3="2.19509"
                           yFract="0.26008175"
                           z3="8.46125"
                           zFract="0.38079433"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.19041"
                           xFract="0.49649408"
                           y3="2.20183"
                           yFract="0.26088033"
                           z3="6.21621"
                           zFract="0.27975743"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" 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.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.32651"
                           xFract="0.74958649"
                           y3="6.33512"
                           yFract="0.75060664"
                           z3="10.12267"
                           zFract="0.45556571"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32524"
                           xFract="0.74943602"
                           y3="4.22445"
                           yFract="0.50052725"
                           z3="4.19263"
                           zFract="0.18868722"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22959"
                           xFract="0.50113626"
                           y3="2.12162"
                           yFract="0.25137678"
                           z3="4.20979"
                           zFract="0.1894595"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00947"
                           xFract="-0.00112204"
                           y3="4.19829"
                           yFract="0.49742773"
                           z3="6.4044"
                           zFract="0.28822682"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.08972"
                           xFract="0.01063033"
                           y3="6.32774"
                           yFract="0.74973223"
                           z3="8.5098"
                           zFract="0.3829793"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11019"
                           xFract="0.25002251"
                           y3="4.17128"
                           yFract="0.49422749"
                           z3="8.50861"
                           zFract="0.38292574"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08589"
                           xFract="0.24714336"
                           y3="2.10049"
                           yFract="0.24887322"
                           z3="6.38106"
                           zFract="0.28717642"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1216"
                           xFract="0.25137441"
                           y3="8.42961"
                           yFract="0.99876896"
                           z3="4.22884"
                           zFract="0.19031683"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0477"
                           xFract="0.00565166"
                           y3="0.02121"
                           yFract="0.00251303"
                           z3="6.42707"
                           zFract="0.28924707"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33677"
                           xFract="0.75080213"
                           y3="0.05795"
                           yFract="0.00686611"
                           z3="8.52023"
                           zFract="0.38344869"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33522"
                           xFract="0.75061848"
                           y3="8.40311"
                           yFract="0.99562915"
                           z3="4.22721"
                           zFract="0.19024347"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00705"
                           xFract="0.00083531"
                           y3="2.11898"
                           yFract="0.25106398"
                           z3="4.21785"
                           zFract="0.18982223"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.12322"
                           xFract="0.48853318"
                           y3="6.27659"
                           yFract="0.7436718"
                           z3="8.59322"
                           zFract="0.38673357"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03596"
                           xFract="0.00426066"
                           y3="2.10134"
                           yFract="0.24897393"
                           z3="8.63639"
                           zFract="0.38867642"/>
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                           id="a23"
                           x3="-0.00241"
                           xFract="-0.00028555"
                           y3="6.32207"
                           yFract="0.74906043"
                           z3="4.27862"
                           zFract="0.19255716"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35836"
                           xFract="0.75336019"
                           y3="6.3047"
                           yFract="0.74700237"
                           z3="6.35947"
                           zFract="0.28620477"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.1452"
                           xFract="0.25417062"
                           y3="4.19812"
                           yFract="0.49740758"
                           z3="4.28225"
                           zFract="0.19272052"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.1884"
                           xFract="0.49625592"
                           y3="4.17844"
                           yFract="0.49507583"
                           z3="6.48519"
                           zFract="0.29186274"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08633"
                           xFract="0.2471955"
                           y3="0.05129"
                           yFract="0.00607701"
                           z3="8.66879"
                           zFract="0.39013456"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15204"
                           xFract="0.49194787"
                           y3="2.09974"
                           yFract="0.24878436"
                           z3="8.74546"
                           zFract="0.39358506"/>
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                           id="a32"
                           x3="6.29097"
                           xFract="0.74537559"
                           y3="4.06198"
                           yFract="0.48127725"
                           z3="8.5405"
                           zFract="0.38436094"/>
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                           id="a33"
                           x3="2.11271"
                           xFract="0.25032109"
                           y3="6.34384"
                           yFract="0.75163981"
                           z3="6.41819"
                           zFract="0.28884743"/>
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                           x3="4.16861"
                           xFract="0.49391114"
                           y3="0.07748"
                           yFract="0.00918009"
                           z3="6.46409"
                           zFract="0.29091314"/>
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                           xFract="0.75021209"
                           y3="2.11612"
                           yFract="0.25072512"
                           z3="6.37746"
                           zFract="0.2870144"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.50166588"
                           y3="6.2814"
                           yFract="0.74424171"
                           z3="4.32671"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.0000"
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                           yFract="0.25106635"
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                           yFract="0.0000"
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                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
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                     <bond atomRefs2="a40 a52" 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.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.3263"
                           xFract="0.74956161"
                           y3="6.33687"
                           yFract="0.75081398"
                           z3="10.12358"
                           zFract="0.45560666"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32688"
                           xFract="0.74963033"
                           y3="4.22516"
                           yFract="0.50061137"
                           z3="4.19327"
                           zFract="0.18871602"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22947"
                           xFract="0.50112204"
                           y3="2.12123"
                           yFract="0.25133057"
                           z3="4.21013"
                           zFract="0.1894748"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00954"
                           xFract="-0.00113033"
                           y3="4.19787"
                           yFract="0.49737796"
                           z3="6.40466"
                           zFract="0.28823852"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09019"
                           xFract="0.01068602"
                           y3="6.32755"
                           yFract="0.74970972"
                           z3="8.51083"
                           zFract="0.38302565"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1111"
                           xFract="0.25013033"
                           y3="4.17092"
                           yFract="0.49418483"
                           z3="8.50962"
                           zFract="0.3829712"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08586"
                           xFract="0.24713981"
                           y3="2.10037"
                           yFract="0.248859"
                           z3="6.38228"
                           zFract="0.28723132"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1219"
                           xFract="0.25140995"
                           y3="8.4297"
                           yFract="0.99877962"
                           z3="4.22879"
                           zFract="0.19031458"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0476"
                           xFract="0.00563981"
                           y3="0.02109"
                           yFract="0.00249882"
                           z3="6.42739"
                           zFract="0.28926148"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33687"
                           xFract="0.75081398"
                           y3="0.05734"
                           yFract="0.00679384"
                           z3="8.52099"
                           zFract="0.3834829"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33448"
                           xFract="0.75053081"
                           y3="8.4029"
                           yFract="0.99560427"
                           z3="4.22791"
                           zFract="0.19027498"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00735"
                           xFract="0.00087085"
                           y3="2.11953"
                           yFract="0.25112915"
                           z3="4.21777"
                           zFract="0.18981863"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.12441"
                           xFract="0.48867417"
                           y3="6.27712"
                           yFract="0.7437346"
                           z3="8.59399"
                           zFract="0.38676823"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03601"
                           xFract="0.00426659"
                           y3="2.10101"
                           yFract="0.24893483"
                           z3="8.63733"
                           zFract="0.38871872"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00279"
                           xFract="-0.00033057"
                           y3="6.32193"
                           yFract="0.74904384"
                           z3="4.27851"
                           zFract="0.19255221"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35755"
                           xFract="0.75326422"
                           y3="6.3044"
                           yFract="0.74696682"
                           z3="6.36001"
                           zFract="0.28622907"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14514"
                           xFract="0.25416351"
                           y3="4.19735"
                           yFract="0.49731635"
                           z3="4.28254"
                           zFract="0.19273357"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18849"
                           xFract="0.49626659"
                           y3="4.17832"
                           yFract="0.49506161"
                           z3="6.48514"
                           zFract="0.29186049"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.0859"
                           xFract="0.24714455"
                           y3="0.05137"
                           yFract="0.00608649"
                           z3="8.66992"
                           zFract="0.39018542"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15191"
                           xFract="0.49193246"
                           y3="2.10098"
                           yFract="0.24893128"
                           z3="8.74739"
                           zFract="0.39367192"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.2910"
                           xFract="0.74537915"
                           y3="4.06151"
                           yFract="0.48122156"
                           z3="8.54059"
                           zFract="0.38436499"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11287"
                           xFract="0.25034005"
                           y3="6.34356"
                           yFract="0.75160664"
                           z3="6.41979"
                           zFract="0.28891944"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16816"
                           xFract="0.49385782"
                           y3="0.07753"
                           yFract="0.00918602"
                           z3="6.46363"
                           zFract="0.29089244"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33167"
                           xFract="0.75019787"
                           y3="2.11578"
                           yFract="0.25068483"
                           z3="6.37773"
                           zFract="0.28702655"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23462"
                           xFract="0.50173223"
                           y3="6.28224"
                           yFract="0.74434123"
                           z3="4.32677"
                           zFract="0.19472412"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00933"
                           xFract="0.00110545"
                           y3="2.11902"
                           yFract="0.25106872"
                           z3="6.2545"
                           zFract="0.28148065"/>
                     <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="2.10923"
                           xFract="0.24990877"
                           y3="-0.01175"
                           yFract="-0.00139218"
                           z3="6.26654"
                           zFract="0.2820225"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0011"
                           xFract="-0.00013033"
                           y3="8.39476"
                           yFract="0.99463981"
                           z3="4.29359"
                           zFract="0.19323087"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05827"
                           xFract="0.00690403"
                           y3="8.34989"
                           yFract="0.98932346"
                           z3="8.52574"
                           zFract="0.38369667"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.09819"
                           xFract="0.24860071"
                           y3="2.13402"
                           yFract="0.25284597"
                           z3="4.26458"
                           zFract="0.19192529"/>
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                           x3="2.02805"
                           xFract="0.24029028"
                           y3="2.19576"
                           yFract="0.26016114"
                           z3="8.4628"
                           zFract="0.38086409"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.19093"
                           xFract="0.49655569"
                           y3="2.20189"
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" 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.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.32503"
                           xFract="0.74941114"
                           y3="6.34737"
                           yFract="0.75205806"
                           z3="10.12908"
                           zFract="0.45585419"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33672"
                           xFract="0.75079621"
                           y3="4.22942"
                           yFract="0.50111611"
                           z3="4.19713"
                           zFract="0.18888974"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2287"
                           xFract="0.50103081"
                           y3="2.11889"
                           yFract="0.25105332"
                           z3="4.21215"
                           zFract="0.18956571"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00998"
                           xFract="-0.00118246"
                           y3="4.19533"
                           yFract="0.49707701"
                           z3="6.40622"
                           zFract="0.28830873"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0930"
                           xFract="0.01101896"
                           y3="6.32642"
                           yFract="0.74957583"
                           z3="8.51698"
                           zFract="0.38330243"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11657"
                           xFract="0.25077844"
                           y3="4.1687"
                           yFract="0.4939218"
                           z3="8.51568"
                           zFract="0.38324392"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08569"
                           xFract="0.24711967"
                           y3="2.09969"
                           yFract="0.24877844"
                           z3="6.38965"
                           zFract="0.28756301"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1237"
                           xFract="0.25162322"
                           y3="8.43024"
                           yFract="0.9988436"
                           z3="4.22846"
                           zFract="0.19029973"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04696"
                           xFract="0.00556398"
                           y3="0.02037"
                           yFract="0.00241351"
                           z3="6.42933"
                           zFract="0.28934878"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33748"
                           xFract="0.75088626"
                           y3="0.05369"
                           yFract="0.00636137"
                           z3="8.52561"
                           zFract="0.38369082"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33006"
                           xFract="0.75000711"
                           y3="8.40168"
                           yFract="0.99545972"
                           z3="4.2321"
                           zFract="0.19046355"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00916"
                           xFract="0.00108531"
                           y3="2.1228"
                           yFract="0.25151659"
                           z3="4.21726"
                           zFract="0.18979568"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13154"
                           xFract="0.48951896"
                           y3="6.28032"
                           yFract="0.74411374"
                           z3="8.59858"
                           zFract="0.3869748"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03633"
                           xFract="0.0043045"
                           y3="2.09902"
                           yFract="0.24869905"
                           z3="8.64299"
                           zFract="0.38897345"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00503"
                           xFract="-0.00059597"
                           y3="6.32105"
                           yFract="0.74893957"
                           z3="4.27783"
                           zFract="0.1925216"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35266"
                           xFract="0.75268483"
                           y3="6.30261"
                           yFract="0.74675474"
                           z3="6.36331"
                           zFract="0.28637759"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14478"
                           xFract="0.25412085"
                           y3="4.19273"
                           yFract="0.49676896"
                           z3="4.28432"
                           zFract="0.19281368"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.1890"
                           xFract="0.49632701"
                           y3="4.17759"
                           yFract="0.49497512"
                           z3="6.48488"
                           zFract="0.29184878"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.0833"
                           xFract="0.24683649"
                           y3="0.05184"
                           yFract="0.00614218"
                           z3="8.67673"
                           zFract="0.3904919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15117"
                           xFract="0.49184479"
                           y3="2.10838"
                           yFract="0.24980806"
                           z3="8.75896"
                           zFract="0.39419262"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29118"
                           xFract="0.74540047"
                           y3="4.05874"
                           yFract="0.48089336"
                           z3="8.54117"
                           zFract="0.38439109"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11382"
                           xFract="0.25045261"
                           y3="6.34186"
                           yFract="0.75140521"
                           z3="6.42943"
                           zFract="0.28935329"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.1655"
                           xFract="0.49354265"
                           y3="0.07786"
                           yFract="0.00922512"
                           z3="6.46085"
                           zFract="0.29076733"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33097"
                           xFract="0.75011493"
                           y3="2.11374"
                           yFract="0.25044313"
                           z3="6.37939"
                           zFract="0.28710126"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23798"
                           xFract="0.50213033"
                           y3="6.28725"
                           yFract="0.74493483"
                           z3="4.32718"
                           zFract="0.19474257"/>
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                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01047"
                           xFract="0.00124052"
                           y3="2.11914"
                           yFract="0.25108294"
                           z3="6.25796"
                           zFract="0.28163636"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.24952133"
                           y3="-0.01031"
                           yFract="-0.00122156"
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                           zFract="0.28195995"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           xFract="0.00017891"
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                           yFract="0.99474289"
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                           zFract="0.19319442"/>
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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.65">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.74945261"
                           y3="6.34453"
                           yFract="0.75172156"
                           z3="10.12759"
                           zFract="0.45578713"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.33406"
                           xFract="0.75048104"
                           y3="4.22827"
                           yFract="0.50097986"
                           z3="4.19609"
                           zFract="0.18884293"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22891"
                           xFract="0.50105569"
                           y3="2.11952"
                           yFract="0.25112796"
                           z3="4.21161"
                           zFract="0.1895414"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00986"
                           xFract="-0.00116825"
                           y3="4.19602"
                           yFract="0.49715877"
                           z3="6.4058"
                           zFract="0.28828983"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09224"
                           xFract="0.01092891"
                           y3="6.32672"
                           yFract="0.74961137"
                           z3="8.51531"
                           zFract="0.38322727"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11509"
                           xFract="0.25060308"
                           y3="4.1693"
                           yFract="0.49399289"
                           z3="8.51404"
                           zFract="0.38317012"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08574"
                           xFract="0.24712559"
                           y3="2.09988"
                           yFract="0.24880095"
                           z3="6.38766"
                           zFract="0.28747345"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12322"
                           xFract="0.25156635"
                           y3="8.43009"
                           yFract="0.99882583"
                           z3="4.22855"
                           zFract="0.19030378"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04713"
                           xFract="0.00558412"
                           y3="0.02057"
                           yFract="0.0024372"
                           z3="6.4288"
                           zFract="0.28932493"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33732"
                           xFract="0.7508673"
                           y3="0.05467"
                           yFract="0.00647749"
                           z3="8.52436"
                           zFract="0.38363456"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33125"
                           xFract="0.7501481"
                           y3="8.40201"
                           yFract="0.99549882"
                           z3="4.23097"
                           zFract="0.19041269"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00867"
                           xFract="0.00102725"
                           y3="2.12191"
                           yFract="0.25141114"
                           z3="4.2174"
                           zFract="0.18980198"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.12961"
                           xFract="0.48929028"
                           y3="6.27946"
                           yFract="0.74401185"
                           z3="8.59734"
                           zFract="0.38691899"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03624"
                           xFract="0.00429384"
                           y3="2.09956"
                           yFract="0.24876303"
                           z3="8.64146"
                           zFract="0.38890459"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00442"
                           xFract="-0.0005237"
                           y3="6.32128"
                           yFract="0.74896682"
                           z3="4.27801"
                           zFract="0.1925297"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35398"
                           xFract="0.75284123"
                           y3="6.30309"
                           yFract="0.74681161"
                           z3="6.36242"
                           zFract="0.28633753"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14487"
                           xFract="0.25413152"
                           y3="4.19398"
                           yFract="0.49691706"
                           z3="4.28384"
                           zFract="0.19279208"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18886"
                           xFract="0.49631043"
                           y3="4.17779"
                           yFract="0.49499882"
                           z3="6.48495"
                           zFract="0.29185194"/>
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                           id="a30"
                           x3="2.0840"
                           xFract="0.24691943"
                           y3="0.05171"
                           yFract="0.00612678"
                           z3="8.67489"
                           zFract="0.39040909"/>
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                           id="a31"
                           x3="4.15137"
                           xFract="0.49186848"
                           y3="2.10638"
                           yFract="0.24957109"
                           z3="8.75584"
                           zFract="0.39405221"/>
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                           id="a32"
                           x3="6.29114"
                           xFract="0.74539573"
                           y3="4.05949"
                           yFract="0.48098223"
                           z3="8.54102"
                           zFract="0.38438434"/>
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                           id="a33"
                           x3="2.11356"
                           xFract="0.2504218"
                           y3="6.34232"
                           yFract="0.75145972"
                           z3="6.42683"
                           zFract="0.28923627"/>
                     <atom elementType="Zn"
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                           x3="4.16622"
                           xFract="0.49362796"
                           y3="0.07777"
                           yFract="0.00921445"
                           z3="6.4616"
                           zFract="0.29080108"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33116"
                           xFract="0.75013744"
                           y3="2.11429"
                           yFract="0.25050829"
                           z3="6.37894"
                           zFract="0.28708101"/>
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                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50202251"
                           y3="6.28589"
                           yFract="0.7447737"
                           z3="4.32707"
                           zFract="0.19473762"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00120379"
                           y3="2.11911"
                           yFract="0.25107938"
                           z3="6.25702"
                           zFract="0.28159406"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10684"
                           xFract="0.24962559"
                           y3="-0.0107"
                           yFract="-0.00126777"
                           z3="6.26552"
                           zFract="0.2819766"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00009479"
                           y3="8.39539"
                           yFract="0.99471445"
                           z3="4.2930"
                           zFract="0.19320432"/>
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                           xFract="0.00695024"
                           y3="8.34972"
                           yFract="0.98930332"
                           z3="8.52845"
                           zFract="0.38381863"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25271209"
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                           xFract="0.24035782"
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                           yFract="0.26042773"
                           z3="8.46783"
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                           xFract="0.5000"
                           y3="2.1100"
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                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" 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.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.32625"
                           xFract="0.74955569"
                           y3="6.3472"
                           yFract="0.75203791"
                           z3="10.1336"
                           zFract="0.45605761"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33319"
                           xFract="0.75037796"
                           y3="4.22908"
                           yFract="0.50107583"
                           z3="4.19717"
                           zFract="0.18889154"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22894"
                           xFract="0.50105924"
                           y3="2.11953"
                           yFract="0.25112915"
                           z3="4.21235"
                           zFract="0.18957471"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01004"
                           xFract="-0.00118957"
                           y3="4.19546"
                           yFract="0.49709242"
                           z3="6.40678"
                           zFract="0.28833393"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09237"
                           xFract="0.01094431"
                           y3="6.32613"
                           yFract="0.74954147"
                           z3="8.51714"
                           zFract="0.38330963"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11706"
                           xFract="0.25083649"
                           y3="4.16941"
                           yFract="0.49400592"
                           z3="8.51573"
                           zFract="0.38324617"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08594"
                           xFract="0.24714929"
                           y3="2.09951"
                           yFract="0.24875711"
                           z3="6.39048"
                           zFract="0.28760036"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12294"
                           xFract="0.25153318"
                           y3="8.43003"
                           yFract="0.99881872"
                           z3="4.22838"
                           zFract="0.19029613"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04701"
                           xFract="0.00556991"
                           y3="0.02017"
                           yFract="0.00238981"
                           z3="6.42918"
                           zFract="0.28934203"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33744"
                           xFract="0.75088152"
                           y3="0.05407"
                           yFract="0.0064064"
                           z3="8.52551"
                           zFract="0.38368632"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33053"
                           xFract="0.7500628"
                           y3="8.40186"
                           yFract="0.99548104"
                           z3="4.23202"
                           zFract="0.19045995"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00921"
                           xFract="0.00109123"
                           y3="2.12246"
                           yFract="0.2514763"
                           z3="4.2175"
                           zFract="0.18980648"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13114"
                           xFract="0.48947156"
                           y3="6.28068"
                           yFract="0.7441564"
                           z3="8.59856"
                           zFract="0.3869739"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03602"
                           xFract="0.00426777"
                           y3="2.09913"
                           yFract="0.24871209"
                           z3="8.64364"
                           zFract="0.3890027"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00487"
                           xFract="-0.00057701"
                           y3="6.32166"
                           yFract="0.74901185"
                           z3="4.27777"
                           zFract="0.1925189"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35294"
                           xFract="0.75271801"
                           y3="6.30279"
                           yFract="0.74677607"
                           z3="6.36387"
                           zFract="0.28640279"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1451"
                           xFract="0.25415877"
                           y3="4.19263"
                           yFract="0.49675711"
                           z3="4.2843"
                           zFract="0.19281278"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18895"
                           xFract="0.49632109"
                           y3="4.1775"
                           yFract="0.49496445"
                           z3="6.48428"
                           zFract="0.29182178"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08347"
                           xFract="0.24685664"
                           y3="0.05201"
                           yFract="0.00616232"
                           z3="8.67725"
                           zFract="0.3905153"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15133"
                           xFract="0.49186374"
                           y3="2.10832"
                           yFract="0.24980095"
                           z3="8.75968"
                           zFract="0.39422502"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29103"
                           xFract="0.7453827"
                           y3="4.05885"
                           yFract="0.4809064"
                           z3="8.54085"
                           zFract="0.38437669"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11381"
                           xFract="0.25045142"
                           y3="6.34199"
                           yFract="0.75142062"
                           z3="6.42972"
                           zFract="0.28936634"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16491"
                           xFract="0.49347275"
                           y3="0.07816"
                           yFract="0.00926066"
                           z3="6.46106"
                           zFract="0.29077678"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33088"
                           xFract="0.75010427"
                           y3="2.11345"
                           yFract="0.25040877"
                           z3="6.37938"
                           zFract="0.28710081"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23672"
                           xFract="0.50198104"
                           y3="6.28699"
                           yFract="0.74490403"
                           z3="4.32686"
                           zFract="0.19472817"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01073"
                           xFract="0.00127133"
                           y3="2.11929"
                           yFract="0.25110071"
                           z3="6.25796"
                           zFract="0.28163636"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10599"
                           xFract="0.24952488"
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                           yFract="-0.0012109"
                           z3="6.26544"
                           zFract="0.281973"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00011967"
                           y3="8.39574"
                           yFract="0.99475592"
                           z3="4.29249"
                           zFract="0.19318137"/>
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                           xFract="0.00693009"
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                     <bond atomRefs2="a40 a52" 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.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.32664"
                           xFract="0.7496019"
                           y3="6.34913"
                           yFract="0.75226659"
                           z3="10.13472"
                           zFract="0.45610801"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.33136"
                           xFract="0.75016114"
                           y3="4.22924"
                           yFract="0.50109479"
                           z3="4.19768"
                           zFract="0.18891449"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22906"
                           xFract="0.50107346"
                           y3="2.11985"
                           yFract="0.25116706"
                           z3="4.21282"
                           zFract="0.18959586"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01015"
                           xFract="-0.00120261"
                           y3="4.19531"
                           yFract="0.49707464"
                           z3="6.40753"
                           zFract="0.28836769"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09208"
                           xFract="0.01090995"
                           y3="6.32572"
                           yFract="0.74949289"
                           z3="8.51811"
                           zFract="0.38335329"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11812"
                           xFract="0.25096209"
                           y3="4.16977"
                           yFract="0.49404858"
                           z3="8.51655"
                           zFract="0.38328308"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08616"
                           xFract="0.24717536"
                           y3="2.09925"
                           yFract="0.2487263"
                           z3="6.39218"
                           zFract="0.28767687"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12243"
                           xFract="0.25147275"
                           y3="8.42989"
                           yFract="0.99880213"
                           z3="4.2283"
                           zFract="0.19029253"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04697"
                           xFract="0.00556517"
                           y3="0.01986"
                           yFract="0.00235308"
                           z3="6.42934"
                           zFract="0.28934923"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33746"
                           xFract="0.75088389"
                           y3="0.05412"
                           yFract="0.00641232"
                           z3="8.52593"
                           zFract="0.38370522"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33045"
                           xFract="0.75005332"
                           y3="8.40191"
                           yFract="0.99548697"
                           z3="4.2325"
                           zFract="0.19048155"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0095"
                           xFract="0.00112559"
                           y3="2.12256"
                           yFract="0.25148815"
                           z3="4.21773"
                           zFract="0.18981683"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13161"
                           xFract="0.48952725"
                           y3="6.28143"
                           yFract="0.74424526"
                           z3="8.59915"
                           zFract="0.38700045"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03579"
                           xFract="0.00424052"
                           y3="2.09899"
                           yFract="0.2486955"
                           z3="8.64505"
                           zFract="0.38906616"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00496"
                           xFract="-0.00058768"
                           y3="6.32213"
                           yFract="0.74906754"
                           z3="4.27768"
                           zFract="0.19251485"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35261"
                           xFract="0.75267891"
                           y3="6.30276"
                           yFract="0.74677251"
                           z3="6.36486"
                           zFract="0.28644734"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14539"
                           xFract="0.25419313"
                           y3="4.19198"
                           yFract="0.49668009"
                           z3="4.28456"
                           zFract="0.19282448"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18896"
                           xFract="0.49632227"
                           y3="4.17733"
                           yFract="0.49494431"
                           z3="6.48364"
                           zFract="0.29179298"/>
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                           id="a30"
                           x3="2.08331"
                           xFract="0.24683768"
                           y3="0.05224"
                           yFract="0.00618957"
                           z3="8.67869"
                           zFract="0.39058011"/>
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                           id="a31"
                           x3="4.1514"
                           xFract="0.49187204"
                           y3="2.10907"
                           yFract="0.24988981"
                           z3="8.76197"
                           zFract="0.39432808"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29089"
                           xFract="0.74536611"
                           y3="4.05855"
                           yFract="0.48087085"
                           z3="8.54063"
                           zFract="0.38436679"/>
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                           id="a33"
                           x3="2.11389"
                           xFract="0.2504609"
                           y3="6.34192"
                           yFract="0.75141232"
                           z3="6.43112"
                           zFract="0.28942934"/>
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                           x3="4.16403"
                           xFract="0.49336848"
                           y3="0.07851"
                           yFract="0.00930213"
                           z3="6.46099"
                           zFract="0.29077363"/>
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                           id="a35"
                           x3="6.33072"
                           xFract="0.75008531"
                           y3="2.11289"
                           yFract="0.25034242"
                           z3="6.3796"
                           zFract="0.28711071"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2359"
                           xFract="0.50188389"
                           y3="6.2874"
                           yFract="0.74495261"
                           z3="4.32663"
                           zFract="0.19471782"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01114"
                           xFract="0.00131991"
                           y3="2.11946"
                           yFract="0.25112085"
                           z3="6.25842"
                           zFract="0.28165707"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10555"
                           xFract="0.24947275"
                           y3="-0.01002"
                           yFract="-0.0011872"
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                           zFract="0.2819775"/>
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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="0.00087"
                           xFract="0.00010308"
                           y3="8.39591"
                           yFract="0.99477607"
                           z3="4.29211"
                           zFract="0.19316427"/>
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                           xFract="0.00690758"
                           y3="8.34929"
                           yFract="0.98925237"
                           z3="8.53024"
                           zFract="0.38389919"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24897156"
                           y3="2.13164"
                           yFract="0.25256398"
                           z3="4.26964"
                           zFract="0.19215302"/>
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                           xFract="0.24034123"
                           y3="2.19956"
                           yFract="0.26061137"
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                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" 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.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.32805"
                           xFract="0.74976896"
                           y3="6.35606"
                           yFract="0.75308768"
                           z3="10.13873"
                           zFract="0.45628848"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32483"
                           xFract="0.74938744"
                           y3="4.22983"
                           yFract="0.50116469"
                           z3="4.19952"
                           zFract="0.1889973"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2295"
                           xFract="0.50112559"
                           y3="2.12098"
                           yFract="0.25130095"
                           z3="4.21451"
                           zFract="0.18967192"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01055"
                           xFract="-0.00125"
                           y3="4.19477"
                           yFract="0.49701066"
                           z3="6.41021"
                           zFract="0.2884883"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09107"
                           xFract="0.01079028"
                           y3="6.32428"
                           yFract="0.74932227"
                           z3="8.52157"
                           zFract="0.383509"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12193"
                           xFract="0.25141351"
                           y3="4.17106"
                           yFract="0.49420142"
                           z3="8.51947"
                           zFract="0.38341449"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08695"
                           xFract="0.24726896"
                           y3="2.09832"
                           yFract="0.24861611"
                           z3="6.39826"
                           zFract="0.2879505"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12062"
                           xFract="0.25125829"
                           y3="8.42937"
                           yFract="0.99874052"
                           z3="4.22799"
                           zFract="0.19027858"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04679"
                           xFract="0.00554384"
                           y3="0.01878"
                           yFract="0.00222512"
                           z3="6.4299"
                           zFract="0.28937444"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33754"
                           xFract="0.75089336"
                           y3="0.0543"
                           yFract="0.00643365"
                           z3="8.52742"
                           zFract="0.38377228"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33015"
                           xFract="0.75001777"
                           y3="8.4021"
                           yFract="0.99550948"
                           z3="4.23421"
                           zFract="0.19055851"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01052"
                           xFract="0.00124645"
                           y3="2.12294"
                           yFract="0.25153318"
                           z3="4.21855"
                           zFract="0.18985374"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13326"
                           xFract="0.48972275"
                           y3="6.2841"
                           yFract="0.74456161"
                           z3="8.60125"
                           zFract="0.38709496"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03496"
                           xFract="0.00414218"
                           y3="2.09851"
                           yFract="0.24863863"
                           z3="8.65011"
                           zFract="0.38929388"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00531"
                           xFract="-0.00062915"
                           y3="6.3238"
                           yFract="0.7492654"
                           z3="4.27735"
                           zFract="0.1925"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35145"
                           xFract="0.75254147"
                           y3="6.30265"
                           yFract="0.74675948"
                           z3="6.36841"
                           zFract="0.28660711"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14641"
                           xFract="0.25431398"
                           y3="4.18967"
                           yFract="0.4964064"
                           z3="4.28547"
                           zFract="0.19286544"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18901"
                           xFract="0.4963282"
                           y3="4.17671"
                           yFract="0.49487085"
                           z3="6.48139"
                           zFract="0.29169172"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08275"
                           xFract="0.24677133"
                           y3="0.05309"
                           yFract="0.00629028"
                           z3="8.68387"
                           zFract="0.39081323"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15165"
                           xFract="0.49190166"
                           y3="2.11174"
                           yFract="0.25020616"
                           z3="8.77015"
                           zFract="0.39469622"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29038"
                           xFract="0.74530569"
                           y3="4.05745"
                           yFract="0.48074052"
                           z3="8.53986"
                           zFract="0.38433213"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11421"
                           xFract="0.25049882"
                           y3="6.34168"
                           yFract="0.75138389"
                           z3="6.43611"
                           zFract="0.28965392"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16087"
                           xFract="0.49299408"
                           y3="0.07979"
                           yFract="0.00945379"
                           z3="6.46075"
                           zFract="0.29076283"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33016"
                           xFract="0.75001896"
                           y3="2.11088"
                           yFract="0.25010427"
                           z3="6.38041"
                           zFract="0.28714716"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23296"
                           xFract="0.50153555"
                           y3="6.28886"
                           yFract="0.74512559"
                           z3="4.32579"
                           zFract="0.19468002"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.01261"
                           xFract="0.00149408"
                           y3="2.12003"
                           yFract="0.25118839"
                           z3="6.2601"
                           zFract="0.28173267"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.10395"
                           xFract="0.24928318"
                           y3="-0.00931"
                           yFract="-0.00110308"
                           z3="6.2659"
                           zFract="0.2819937"/>
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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="0.00033"
                           xFract="0.0000391"
                           y3="8.39654"
                           yFract="0.99485071"
                           z3="4.29075"
                           zFract="0.19310306"/>
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                           xFract="0.00682938"
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                           yFract="0.98916469"
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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.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           xFract="0.74980569"
                           y3="6.3572"
                           yFract="0.75322275"
                           z3="10.13789"
                           zFract="0.45625068"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32633"
                           xFract="0.74956517"
                           y3="4.22955"
                           yFract="0.50113152"
                           z3="4.19967"
                           zFract="0.18900405"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22944"
                           xFract="0.50111848"
                           y3="2.12088"
                           yFract="0.2512891"
                           z3="4.21476"
                           zFract="0.18968317"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01059"
                           xFract="-0.00125474"
                           y3="4.19488"
                           yFract="0.4970237"
                           z3="6.41065"
                           zFract="0.2885081"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09084"
                           xFract="0.01076303"
                           y3="6.32428"
                           yFract="0.74932227"
                           z3="8.52205"
                           zFract="0.3835306"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12219"
                           xFract="0.25144431"
                           y3="4.17132"
                           yFract="0.49423223"
                           z3="8.51948"
                           zFract="0.38341494"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08699"
                           xFract="0.2472737"
                           y3="2.09825"
                           yFract="0.24860782"
                           z3="6.39875"
                           zFract="0.28797255"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12017"
                           xFract="0.25120498"
                           y3="8.42916"
                           yFract="0.99871564"
                           z3="4.22811"
                           zFract="0.19028398"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04672"
                           xFract="0.00553555"
                           y3="0.0187"
                           yFract="0.00221564"
                           z3="6.4302"
                           zFract="0.28938794"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33739"
                           xFract="0.75087559"
                           y3="0.05488"
                           yFract="0.00650237"
                           z3="8.52712"
                           zFract="0.38375878"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33035"
                           xFract="0.75004147"
                           y3="8.40232"
                           yFract="0.99553555"
                           z3="4.23398"
                           zFract="0.19054815"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01048"
                           xFract="0.00124171"
                           y3="2.12301"
                           yFract="0.25154147"
                           z3="4.2190"
                           zFract="0.18987399"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13301"
                           xFract="0.48969313"
                           y3="6.28432"
                           yFract="0.74458768"
                           z3="8.60164"
                           zFract="0.38711251"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03493"
                           xFract="0.00413863"
                           y3="2.09871"
                           yFract="0.24866232"
                           z3="8.65087"
                           zFract="0.38932808"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00515"
                           xFract="-0.00061019"
                           y3="6.32386"
                           yFract="0.74927251"
                           z3="4.27753"
                           zFract="0.1925081"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35145"
                           xFract="0.75254147"
                           y3="6.30284"
                           yFract="0.74678199"
                           z3="6.36885"
                           zFract="0.28662691"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14648"
                           xFract="0.25432227"
                           y3="4.1897"
                           yFract="0.49640995"
                           z3="4.28568"
                           zFract="0.19287489"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18889"
                           xFract="0.49631398"
                           y3="4.17671"
                           yFract="0.49487085"
                           z3="6.48105"
                           zFract="0.29167642"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08283"
                           xFract="0.24678081"
                           y3="0.05336"
                           yFract="0.00632227"
                           z3="8.68453"
                           zFract="0.39084293"/>
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                           x3="4.15181"
                           xFract="0.49192062"
                           y3="2.11096"
                           yFract="0.25011374"
                           z3="8.77112"
                           zFract="0.39473987"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28995"
                           xFract="0.74525474"
                           y3="4.0573"
                           yFract="0.48072275"
                           z3="8.53985"
                           zFract="0.38433168"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1140"
                           xFract="0.25047393"
                           y3="6.34187"
                           yFract="0.7514064"
                           z3="6.43582"
                           zFract="0.28964086"/>
                     <atom elementType="Zn"
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                           x3="4.16059"
                           xFract="0.4929609"
                           y3="0.08005"
                           yFract="0.0094846"
                           z3="6.4613"
                           zFract="0.29078758"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33027"
                           xFract="0.75003199"
                           y3="2.11059"
                           yFract="0.25006991"
                           z3="6.38053"
                           zFract="0.28715257"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50146919"
                           y3="6.28899"
                           yFract="0.745141"
                           z3="4.32566"
                           zFract="0.19467417"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01279"
                           xFract="0.0015154"
                           y3="2.12005"
                           yFract="0.25119076"
                           z3="6.26024"
                           zFract="0.28173897"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10373"
                           xFract="0.24925711"
                           y3="-0.0098"
                           yFract="-0.00116114"
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                           zFract="0.28200765"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00002014"
                           y3="8.39666"
                           yFract="0.99486493"
                           z3="4.29081"
                           zFract="0.19310576"/>
                     <atom elementType="O"
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                           xFract="0.00684479"
                           y3="8.34828"
                           yFract="0.9891327"
                           z3="8.53292"
                           zFract="0.3840198"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2491955"
                           y3="2.12973"
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" 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.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.32898"
                           xFract="0.74987915"
                           y3="6.3584"
                           yFract="0.75336493"
                           z3="10.13806"
                           zFract="0.45625833"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32821"
                           xFract="0.74978791"
                           y3="4.22921"
                           yFract="0.50109123"
                           z3="4.19986"
                           zFract="0.1890126"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22934"
                           xFract="0.50110664"
                           y3="2.12073"
                           yFract="0.25127133"
                           z3="4.21507"
                           zFract="0.18969712"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01063"
                           xFract="-0.00125948"
                           y3="4.19504"
                           yFract="0.49704265"
                           z3="6.41121"
                           zFract="0.2885333"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09059"
                           xFract="0.01073341"
                           y3="6.3243"
                           yFract="0.74932464"
                           z3="8.52263"
                           zFract="0.38355671"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12249"
                           xFract="0.25147986"
                           y3="4.17162"
                           yFract="0.49426777"
                           z3="8.51948"
                           zFract="0.38341494"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08702"
                           xFract="0.24727725"
                           y3="2.09817"
                           yFract="0.24859834"
                           z3="6.3993"
                           zFract="0.2879973"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11961"
                           xFract="0.25113863"
                           y3="8.42889"
                           yFract="0.99868365"
                           z3="4.22827"
                           zFract="0.19029118"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04663"
                           xFract="0.00552488"
                           y3="0.01861"
                           yFract="0.00220498"
                           z3="6.43061"
                           zFract="0.28940639"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33719"
                           xFract="0.7508519"
                           y3="0.05559"
                           yFract="0.00658649"
                           z3="8.5267"
                           zFract="0.38373987"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3306"
                           xFract="0.75007109"
                           y3="8.40259"
                           yFract="0.99556754"
                           z3="4.23364"
                           zFract="0.19053285"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01042"
                           xFract="0.0012346"
                           y3="2.1231"
                           yFract="0.25155213"
                           z3="4.21957"
                           zFract="0.18989964"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13268"
                           xFract="0.48965403"
                           y3="6.28456"
                           yFract="0.74461611"
                           z3="8.60215"
                           zFract="0.38713546"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03489"
                           xFract="0.00413389"
                           y3="2.09901"
                           yFract="0.24869787"
                           z3="8.65183"
                           zFract="0.38937129"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00495"
                           xFract="-0.00058649"
                           y3="6.32391"
                           yFract="0.74927844"
                           z3="4.27779"
                           zFract="0.1925198"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35142"
                           xFract="0.75253791"
                           y3="6.30308"
                           yFract="0.74681043"
                           z3="6.36937"
                           zFract="0.28665032"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14657"
                           xFract="0.25433294"
                           y3="4.18975"
                           yFract="0.49641588"
                           z3="4.28595"
                           zFract="0.19288704"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18873"
                           xFract="0.49629502"
                           y3="4.17673"
                           yFract="0.49487322"
                           z3="6.48063"
                           zFract="0.29165752"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08293"
                           xFract="0.24679265"
                           y3="0.05371"
                           yFract="0.00636374"
                           z3="8.68532"
                           zFract="0.39087849"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.1520"
                           xFract="0.49194313"
                           y3="2.1099"
                           yFract="0.24998815"
                           z3="8.7723"
                           zFract="0.39479298"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28936"
                           xFract="0.74518483"
                           y3="4.05713"
                           yFract="0.48070261"
                           z3="8.53988"
                           zFract="0.38433303"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11372"
                           xFract="0.25044076"
                           y3="6.34212"
                           yFract="0.75143602"
                           z3="6.43537"
                           zFract="0.28962061"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.16027"
                           xFract="0.49292299"
                           y3="0.08039"
                           yFract="0.00952488"
                           z3="6.46204"
                           zFract="0.29082088"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33043"
                           xFract="0.75005095"
                           y3="2.11025"
                           yFract="0.25002962"
                           z3="6.38069"
                           zFract="0.28715977"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23177"
                           xFract="0.50139455"
                           y3="6.28911"
                           yFract="0.74515521"
                           z3="4.3255"
                           zFract="0.19466697"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           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="0.01301"
                           xFract="0.00154147"
                           y3="2.12005"
                           yFract="0.25119076"
                           z3="6.2604"
                           zFract="0.28174617"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.10345"
                           xFract="0.24922393"
                           y3="-0.0105"
                           yFract="-0.00124408"
                           z3="6.26663"
                           zFract="0.28202655"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.00085"
                           xFract="-0.00010071"
                           y3="8.39682"
                           yFract="0.99488389"
                           z3="4.29094"
                           zFract="0.19311161"/>
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                           xFract="0.00686848"
                           y3="8.34794"
                           yFract="0.98909242"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75002844"
                           y3="6.3598"
                           yFract="0.75353081"
                           z3="10.14022"
                           zFract="0.45635554"/>
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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="6.3310"
                           xFract="0.75011848"
                           y3="4.22873"
                           yFract="0.50103436"
                           z3="4.20012"
                           zFract="0.1890243"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22916"
                           xFract="0.50108531"
                           y3="2.12046"
                           yFract="0.25123934"
                           z3="4.21552"
                           zFract="0.18971737"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01068"
                           xFract="-0.0012654"
                           y3="4.19529"
                           yFract="0.49707227"
                           z3="6.41204"
                           zFract="0.28857066"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09026"
                           xFract="0.01069431"
                           y3="6.32435"
                           yFract="0.74933057"
                           z3="8.52347"
                           zFract="0.38359451"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12287"
                           xFract="0.25152488"
                           y3="4.17204"
                           yFract="0.49431754"
                           z3="8.51945"
                           zFract="0.38341359"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08704"
                           xFract="0.24727962"
                           y3="2.09806"
                           yFract="0.24858531"
                           z3="6.40003"
                           zFract="0.28803015"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11879"
                           xFract="0.25104147"
                           y3="8.4285"
                           yFract="0.99863744"
                           z3="4.22855"
                           zFract="0.19030378"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0465"
                           xFract="0.00550948"
                           y3="0.01851"
                           yFract="0.00219313"
                           z3="6.43126"
                           zFract="0.28943564"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33689"
                           xFract="0.75081635"
                           y3="0.0566"
                           yFract="0.00670616"
                           z3="8.52606"
                           zFract="0.38371107"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33097"
                           xFract="0.75011493"
                           y3="8.40295"
                           yFract="0.99561019"
                           z3="4.23305"
                           zFract="0.1905063"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01032"
                           xFract="0.00122275"
                           y3="2.12322"
                           yFract="0.25156635"
                           z3="4.22044"
                           zFract="0.18993879"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13219"
                           xFract="0.48959597"
                           y3="6.28484"
                           yFract="0.74464929"
                           z3="8.60292"
                           zFract="0.38717012"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03487"
                           xFract="0.00413152"
                           y3="2.09951"
                           yFract="0.24875711"
                           z3="8.65323"
                           zFract="0.38943429"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00464"
                           xFract="-0.00054976"
                           y3="6.32396"
                           yFract="0.74928436"
                           z3="4.27821"
                           zFract="0.1925387"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35136"
                           xFract="0.75253081"
                           y3="6.30342"
                           yFract="0.74685071"
                           z3="6.37006"
                           zFract="0.28668137"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1467"
                           xFract="0.25434834"
                           y3="4.18987"
                           yFract="0.49643009"
                           z3="4.28634"
                           zFract="0.19290459"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.18848"
                           xFract="0.4962654"
                           y3="4.17678"
                           yFract="0.49487915"
                           z3="6.48003"
                           zFract="0.29163051"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08307"
                           xFract="0.24680924"
                           y3="0.05423"
                           yFract="0.00642536"
                           z3="8.68643"
                           zFract="0.39092844"/>
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                           x3="4.15229"
                           xFract="0.49197749"
                           y3="2.1082"
                           yFract="0.24978673"
                           z3="8.77394"
                           zFract="0.39486679"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28844"
                           xFract="0.74507583"
                           y3="4.05692"
                           yFract="0.48067773"
                           z3="8.53997"
                           zFract="0.38433708"/>
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                           id="a33"
                           x3="2.11327"
                           xFract="0.25038744"
                           y3="6.34249"
                           yFract="0.75147986"
                           z3="6.43457"
                           zFract="0.28958461"/>
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                           x3="4.15984"
                           xFract="0.49287204"
                           y3="0.08088"
                           yFract="0.00958294"
                           z3="6.46319"
                           zFract="0.29087264"/>
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                           id="a35"
                           x3="6.33068"
                           xFract="0.75008057"
                           y3="2.10979"
                           yFract="0.24997512"
                           z3="6.38092"
                           zFract="0.28717012"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50129502"
                           y3="6.28926"
                           yFract="0.74517299"
                           z3="4.32527"
                           zFract="0.19465662"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00157464"
                           y3="2.12003"
                           yFract="0.25118839"
                           z3="6.26062"
                           zFract="0.28175608"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24917891"
                           y3="-0.01161"
                           yFract="-0.00137559"
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                           zFract="0.28205491"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.0002263"
                           y3="8.39707"
                           yFract="0.99491351"
                           z3="4.29122"
                           zFract="0.19312421"/>
                     <atom elementType="O"
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                           xFract="0.00691114"
                           y3="8.34744"
                           yFract="0.98903318"
                           z3="8.53371"
                           zFract="0.38405536"/>
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                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" 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.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33102"
                           xFract="0.75012085"
                           y3="6.36068"
                           yFract="0.75363507"
                           z3="10.14156"
                           zFract="0.45641584"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33272"
                           xFract="0.75032227"
                           y3="4.22843"
                           yFract="0.50099882"
                           z3="4.20028"
                           zFract="0.1890315"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22905"
                           xFract="0.50107227"
                           y3="2.1203"
                           yFract="0.25122038"
                           z3="4.2158"
                           zFract="0.18972997"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0107"
                           xFract="-0.00126777"
                           y3="4.19545"
                           yFract="0.49709123"
                           z3="6.41256"
                           zFract="0.28859406"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09006"
                           xFract="0.01067062"
                           y3="6.32439"
                           yFract="0.74933531"
                           z3="8.52399"
                           zFract="0.38361791"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12311"
                           xFract="0.25155332"
                           y3="4.1723"
                           yFract="0.49434834"
                           z3="8.51942"
                           zFract="0.38341224"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08705"
                           xFract="0.24728081"
                           y3="2.0980"
                           yFract="0.2485782"
                           z3="6.40048"
                           zFract="0.28805041"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11828"
                           xFract="0.25098104"
                           y3="8.42826"
                           yFract="0.998609"
                           z3="4.22873"
                           zFract="0.19031188"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04641"
                           xFract="0.00549882"
                           y3="0.01844"
                           yFract="0.00218483"
                           z3="6.43166"
                           zFract="0.28945365"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3367"
                           xFract="0.75079384"
                           y3="0.05723"
                           yFract="0.00678081"
                           z3="8.52566"
                           zFract="0.38369307"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33121"
                           xFract="0.75014336"
                           y3="8.40318"
                           yFract="0.99563744"
                           z3="4.23269"
                           zFract="0.1904901"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01026"
                           xFract="0.00121564"
                           y3="2.12329"
                           yFract="0.25157464"
                           z3="4.22098"
                           zFract="0.1899631"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13188"
                           xFract="0.48955924"
                           y3="6.28502"
                           yFract="0.74467062"
                           z3="8.60341"
                           zFract="0.38719217"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03485"
                           xFract="0.00412915"
                           y3="2.09981"
                           yFract="0.24879265"
                           z3="8.6541"
                           zFract="0.38947345"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00445"
                           xFract="-0.00052725"
                           y3="6.3240"
                           yFract="0.7492891"
                           z3="4.27848"
                           zFract="0.19255086"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35132"
                           xFract="0.75252607"
                           y3="6.30364"
                           yFract="0.74687678"
                           z3="6.37048"
                           zFract="0.28670027"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14678"
                           xFract="0.25435782"
                           y3="4.18995"
                           yFract="0.49643957"
                           z3="4.28659"
                           zFract="0.19291584"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18833"
                           xFract="0.49624763"
                           y3="4.17681"
                           yFract="0.4948827"
                           z3="6.47966"
                           zFract="0.29161386"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08316"
                           xFract="0.24681991"
                           y3="0.05456"
                           yFract="0.00646445"
                           z3="8.68712"
                           zFract="0.3909595"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15248"
                           xFract="0.4920"
                           y3="2.10714"
                           yFract="0.24966114"
                           z3="8.77497"
                           zFract="0.39491314"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28787"
                           xFract="0.74500829"
                           y3="4.05679"
                           yFract="0.48066232"
                           z3="8.54002"
                           zFract="0.38433933"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11299"
                           xFract="0.25035427"
                           y3="6.34273"
                           yFract="0.75150829"
                           z3="6.43408"
                           zFract="0.28956256"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.15957"
                           xFract="0.49284005"
                           y3="0.08118"
                           yFract="0.00961848"
                           z3="6.4639"
                           zFract="0.29090459"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33084"
                           xFract="0.75009953"
                           y3="2.1095"
                           yFract="0.24994076"
                           z3="6.38107"
                           zFract="0.28717687"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23042"
                           xFract="0.5012346"
                           y3="6.28935"
                           yFract="0.74518365"
                           z3="4.32513"
                           zFract="0.19465032"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01347"
                           xFract="0.00159597"
                           y3="2.12002"
                           yFract="0.2511872"
                           z3="6.26076"
                           zFract="0.28176238"/>
                     <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="2.10283"
                           xFract="0.24915047"
                           y3="-0.01231"
                           yFract="-0.00145853"
                           z3="6.26765"
                           zFract="0.28207246"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00257"
                           xFract="-0.0003045"
                           y3="8.39723"
                           yFract="0.99493246"
                           z3="4.29139"
                           zFract="0.19313186"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05856"
                           xFract="0.00693839"
                           y3="8.34712"
                           yFract="0.98899526"
                           z3="8.5340"
                           zFract="0.38406841"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24924052"
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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.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.33084"
                           xFract="0.75009953"
                           y3="6.36047"
                           yFract="0.75361019"
                           z3="10.14125"
                           zFract="0.45640189"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.33232"
                           xFract="0.75027488"
                           y3="4.2285"
                           yFract="0.50100711"
                           z3="4.20024"
                           zFract="0.1890297"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22908"
                           xFract="0.50107583"
                           y3="2.12034"
                           yFract="0.25122512"
                           z3="4.21574"
                           zFract="0.18972727"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0107"
                           xFract="-0.00126777"
                           y3="4.19541"
                           yFract="0.49708649"
                           z3="6.41244"
                           zFract="0.28858866"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09011"
                           xFract="0.01067654"
                           y3="6.32438"
                           yFract="0.74933412"
                           z3="8.52387"
                           zFract="0.38361251"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12306"
                           xFract="0.25154739"
                           y3="4.17224"
                           yFract="0.49434123"
                           z3="8.51943"
                           zFract="0.38341269"/>
                     <atom elementType="Ni"
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                           x3="2.08705"
                           xFract="0.24728081"
                           y3="2.09801"
                           yFract="0.24857938"
                           z3="6.40038"
                           zFract="0.2880459"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1184"
                           xFract="0.25099526"
                           y3="8.42831"
                           yFract="0.99861493"
                           z3="4.22869"
                           zFract="0.19031008"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04643"
                           xFract="0.00550118"
                           y3="0.01846"
                           yFract="0.0021872"
                           z3="6.43157"
                           zFract="0.28944959"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33674"
                           xFract="0.75079858"
                           y3="0.05709"
                           yFract="0.00676422"
                           z3="8.52575"
                           zFract="0.38369712"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33115"
                           xFract="0.75013626"
                           y3="8.40313"
                           yFract="0.99563152"
                           z3="4.23277"
                           zFract="0.1904937"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01027"
                           xFract="0.00121682"
                           y3="2.12327"
                           yFract="0.25157227"
                           z3="4.22086"
                           zFract="0.1899577"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13195"
                           xFract="0.48956754"
                           y3="6.28498"
                           yFract="0.74466588"
                           z3="8.6033"
                           zFract="0.38718722"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03485"
                           xFract="0.00412915"
                           y3="2.09974"
                           yFract="0.24878436"
                           z3="8.6539"
                           zFract="0.38946445"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0045"
                           xFract="-0.00053318"
                           y3="6.32399"
                           yFract="0.74928791"
                           z3="4.27841"
                           zFract="0.1925477"/>
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                           id="a24"
                           x3="6.35133"
                           xFract="0.75252725"
                           y3="6.30359"
                           yFract="0.74687085"
                           z3="6.37038"
                           zFract="0.28669577"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.14676"
                           xFract="0.25435545"
                           y3="4.18993"
                           yFract="0.4964372"
                           z3="4.28653"
                           zFract="0.19291314"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.18837"
                           xFract="0.49625237"
                           y3="4.1768"
                           yFract="0.49488152"
                           z3="6.47974"
                           zFract="0.29161746"/>
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                           id="a30"
                           x3="2.08314"
                           xFract="0.24681754"
                           y3="0.05449"
                           yFract="0.00645616"
                           z3="8.68696"
                           zFract="0.3909523"/>
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                           x3="4.15243"
                           xFract="0.49199408"
                           y3="2.10739"
                           yFract="0.24969076"
                           z3="8.77473"
                           zFract="0.39490234"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.2880"
                           xFract="0.7450237"
                           y3="4.05682"
                           yFract="0.48066588"
                           z3="8.54001"
                           zFract="0.38433888"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11305"
                           xFract="0.25036137"
                           y3="6.34267"
                           yFract="0.75150118"
                           z3="6.4342"
                           zFract="0.28956796"/>
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                           x3="4.15964"
                           xFract="0.49284834"
                           y3="0.08111"
                           yFract="0.00961019"
                           z3="6.46373"
                           zFract="0.29089694"/>
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                           id="a35"
                           x3="6.3308"
                           xFract="0.75009479"
                           y3="2.10956"
                           yFract="0.24994787"
                           z3="6.38103"
                           zFract="0.28717507"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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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="0.50124882"
                           y3="6.28933"
                           yFract="0.74518128"
                           z3="4.32517"
                           zFract="0.19465212"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00159123"
                           y3="2.12002"
                           yFract="0.2511872"
                           z3="6.26073"
                           zFract="0.28176103"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2491564"
                           y3="-0.01215"
                           yFract="-0.00143957"
                           z3="6.26756"
                           zFract="0.28206841"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.00242"
                           xFract="-0.00028673"
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                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" 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.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33166"
                           xFract="0.75019668"
                           y3="6.36082"
                           yFract="0.75365166"
                           z3="10.14329"
                           zFract="0.4564937"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33004"
                           xFract="0.75000474"
                           y3="4.22872"
                           yFract="0.50103318"
                           z3="4.20029"
                           zFract="0.18903195"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22893"
                           xFract="0.50105806"
                           y3="2.12035"
                           yFract="0.2512263"
                           z3="4.21603"
                           zFract="0.18974032"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01066"
                           xFract="-0.00126303"
                           y3="4.19545"
                           yFract="0.49709123"
                           z3="6.41302"
                           zFract="0.28861476"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09061"
                           xFract="0.01073578"
                           y3="6.32428"
                           yFract="0.74932227"
                           z3="8.52423"
                           zFract="0.38362871"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12323"
                           xFract="0.25156754"
                           y3="4.17219"
                           yFract="0.49433531"
                           z3="8.51992"
                           zFract="0.38343474"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08697"
                           xFract="0.24727133"
                           y3="2.09786"
                           yFract="0.24856161"
                           z3="6.40086"
                           zFract="0.28806751"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11828"
                           xFract="0.25098104"
                           y3="8.42834"
                           yFract="0.99861848"
                           z3="4.22895"
                           zFract="0.19032178"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04637"
                           xFract="0.00549408"
                           y3="0.01844"
                           yFract="0.00218483"
                           z3="6.43204"
                           zFract="0.28947075"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33673"
                           xFract="0.75079739"
                           y3="0.05681"
                           yFract="0.00673104"
                           z3="8.52571"
                           zFract="0.38369532"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33099"
                           xFract="0.7501173"
                           y3="8.40292"
                           yFract="0.99560664"
                           z3="4.23252"
                           zFract="0.19048245"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01041"
                           xFract="0.00123341"
                           y3="2.12319"
                           yFract="0.2515628"
                           z3="4.22096"
                           zFract="0.1899622"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13212"
                           xFract="0.48958768"
                           y3="6.28491"
                           yFract="0.74465758"
                           z3="8.60371"
                           zFract="0.38720567"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03489"
                           xFract="0.00413389"
                           y3="2.10012"
                           yFract="0.24882938"
                           z3="8.65455"
                           zFract="0.3894937"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00476"
                           xFract="-0.00056398"
                           y3="6.32403"
                           yFract="0.74929265"
                           z3="4.27867"
                           zFract="0.19255941"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35075"
                           xFract="0.75245853"
                           y3="6.30345"
                           yFract="0.74685427"
                           z3="6.37036"
                           zFract="0.28669487"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14688"
                           xFract="0.25436967"
                           y3="4.18976"
                           yFract="0.49641706"
                           z3="4.28669"
                           zFract="0.19292034"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18835"
                           xFract="0.49625"
                           y3="4.17683"
                           yFract="0.49488507"
                           z3="6.47953"
                           zFract="0.29160801"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08285"
                           xFract="0.24678318"
                           y3="0.05473"
                           yFract="0.0064846"
                           z3="8.68728"
                           zFract="0.3909667"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15238"
                           xFract="0.49198815"
                           y3="2.1072"
                           yFract="0.24966825"
                           z3="8.77527"
                           zFract="0.39492664"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28744"
                           xFract="0.74495735"
                           y3="4.05706"
                           yFract="0.48069431"
                           z3="8.5402"
                           zFract="0.38434743"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11285"
                           xFract="0.25033768"
                           y3="6.34247"
                           yFract="0.75147749"
                           z3="6.43443"
                           zFract="0.28957831"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.15948"
                           xFract="0.49282938"
                           y3="0.08118"
                           yFract="0.00961848"
                           z3="6.46399"
                           zFract="0.29090864"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33082"
                           xFract="0.75009716"
                           y3="2.10963"
                           yFract="0.24995616"
                           z3="6.3811"
                           zFract="0.28717822"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23099"
                           xFract="0.50130213"
                           y3="6.28924"
                           yFract="0.74517062"
                           z3="4.32518"
                           zFract="0.19465257"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01333"
                           xFract="0.00157938"
                           y3="2.11995"
                           yFract="0.25117891"
                           z3="6.26099"
                           zFract="0.28177273"/>
                     <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="2.10278"
                           xFract="0.24914455"
                           y3="-0.01227"
                           yFract="-0.00145379"
                           z3="6.26759"
                           zFract="0.28206976"/>
                     <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="-0.00238"
                           xFract="-0.00028199"
                           y3="8.39728"
                           yFract="0.99493839"
                           z3="4.29178"
                           zFract="0.19314941"/>
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                           id="a48"
                           x3="0.05867"
                           xFract="0.00695142"
                           y3="8.34726"
                           yFract="0.98901185"
                           z3="8.5342"
                           zFract="0.38407741"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24921445"
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                           yFract="0.25233768"
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                           zFract="0.19227633"/>
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                           yFract="0.26092062"
                           z3="8.48908"
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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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                           yFract="0.26047038"
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.33183"
                           xFract="0.75021682"
                           y3="6.36107"
                           yFract="0.75368128"
                           z3="10.1432"
                           zFract="0.45648965"/>
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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="6.32939"
                           xFract="0.74992773"
                           y3="4.2288"
                           yFract="0.50104265"
                           z3="4.2003"
                           zFract="0.1890324"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22887"
                           xFract="0.50105095"
                           y3="2.12035"
                           yFract="0.2512263"
                           z3="4.21614"
                           zFract="0.18974527"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01065"
                           xFract="-0.00126185"
                           y3="4.19544"
                           yFract="0.49709005"
                           z3="6.4132"
                           zFract="0.28862286"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09077"
                           xFract="0.01075474"
                           y3="6.32425"
                           yFract="0.74931872"
                           z3="8.52435"
                           zFract="0.38363411"/>
                     <atom elementType="Ni"
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                           x3="2.12329"
                           xFract="0.25157464"
                           y3="4.17217"
                           yFract="0.49433294"
                           z3="8.52009"
                           zFract="0.38344239"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08693"
                           xFract="0.24726659"
                           y3="2.09782"
                           yFract="0.24855687"
                           z3="6.40103"
                           zFract="0.28807516"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11825"
                           xFract="0.25097749"
                           y3="8.42836"
                           yFract="0.99862085"
                           z3="4.22904"
                           zFract="0.19032583"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04635"
                           xFract="0.00549171"
                           y3="0.01843"
                           yFract="0.00218365"
                           z3="6.4322"
                           zFract="0.28947795"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33674"
                           xFract="0.75079858"
                           y3="0.05673"
                           yFract="0.00672156"
                           z3="8.5257"
                           zFract="0.38369487"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33092"
                           xFract="0.750109"
                           y3="8.40284"
                           yFract="0.99559716"
                           z3="4.23244"
                           zFract="0.19047885"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01045"
                           xFract="0.00123815"
                           y3="2.12318"
                           yFract="0.25156161"
                           z3="4.22099"
                           zFract="0.18996355"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13216"
                           xFract="0.48959242"
                           y3="6.28488"
                           yFract="0.74465403"
                           z3="8.60384"
                           zFract="0.38721152"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03489"
                           xFract="0.00413389"
                           y3="2.10026"
                           yFract="0.24884597"
                           z3="8.65479"
                           zFract="0.3895045"/>
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                           id="a23"
                           x3="-0.00486"
                           xFract="-0.00057583"
                           y3="6.32403"
                           yFract="0.74929265"
                           z3="4.27876"
                           zFract="0.19256346"/>
                     <atom elementType="Cu"
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                           x3="6.35056"
                           xFract="0.75243602"
                           y3="6.3034"
                           yFract="0.74684834"
                           z3="6.37034"
                           zFract="0.28669397"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.1469"
                           xFract="0.25437204"
                           y3="4.1897"
                           yFract="0.49640995"
                           z3="4.28675"
                           zFract="0.19292304"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.18834"
                           xFract="0.49624882"
                           y3="4.17684"
                           yFract="0.49488626"
                           z3="6.47948"
                           zFract="0.29160576"/>
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                           id="a30"
                           x3="2.08275"
                           xFract="0.24677133"
                           y3="0.05482"
                           yFract="0.00649526"
                           z3="8.68738"
                           zFract="0.3909712"/>
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                           x3="4.15235"
                           xFract="0.4919846"
                           y3="2.10716"
                           yFract="0.24966351"
                           z3="8.77545"
                           zFract="0.39493474"/>
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                           x3="6.28726"
                           xFract="0.74493602"
                           y3="4.05716"
                           yFract="0.48070616"
                           z3="8.54027"
                           zFract="0.38435059"/>
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                           x3="2.11278"
                           xFract="0.25032938"
                           y3="6.34239"
                           yFract="0.75146801"
                           z3="6.43453"
                           zFract="0.28958281"/>
                     <atom elementType="Zn"
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                           xFract="0.49282346"
                           y3="0.0812"
                           yFract="0.00962085"
                           z3="6.46407"
                           zFract="0.29091224"/>
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                           x3="6.33082"
                           xFract="0.75009716"
                           y3="2.10965"
                           yFract="0.24995853"
                           z3="6.38112"
                           zFract="0.28717912"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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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="0.50131872"
                           y3="6.28923"
                           yFract="0.74516943"
                           z3="4.32519"
                           zFract="0.19465302"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00157464"
                           y3="2.11992"
                           yFract="0.25117536"
                           z3="6.2611"
                           zFract="0.28177768"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24913981"
                           y3="-0.01231"
                           yFract="-0.00145853"
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                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" 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.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33334"
                           xFract="0.75039573"
                           y3="6.36328"
                           yFract="0.75394313"
                           z3="10.14234"
                           zFract="0.45645095"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32359"
                           xFract="0.74924052"
                           y3="4.22951"
                           yFract="0.50112678"
                           z3="4.20041"
                           zFract="0.18903735"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22836"
                           xFract="0.50099052"
                           y3="2.12034"
                           yFract="0.25122512"
                           z3="4.21707"
                           zFract="0.18978713"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01058"
                           xFract="-0.00125355"
                           y3="4.19543"
                           yFract="0.49708886"
                           z3="6.41481"
                           zFract="0.28869532"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09222"
                           xFract="0.01092654"
                           y3="6.32397"
                           yFract="0.74928555"
                           z3="8.52541"
                           zFract="0.38368182"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12374"
                           xFract="0.25162796"
                           y3="4.1720"
                           yFract="0.4943128"
                           z3="8.52164"
                           zFract="0.38351215"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08663"
                           xFract="0.24723104"
                           y3="2.0974"
                           yFract="0.24850711"
                           z3="6.40253"
                           zFract="0.28814266"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1180"
                           xFract="0.25094787"
                           y3="8.42847"
                           yFract="0.99863389"
                           z3="4.22986"
                           zFract="0.19036274"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04615"
                           xFract="0.00546801"
                           y3="0.01837"
                           yFract="0.00217654"
                           z3="6.43366"
                           zFract="0.28954365"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33677"
                           xFract="0.75080213"
                           y3="0.05599"
                           yFract="0.00663389"
                           z3="8.52563"
                           zFract="0.38369172"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33035"
                           xFract="0.75004147"
                           y3="8.40218"
                           yFract="0.99551896"
                           z3="4.23177"
                           zFract="0.19044869"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01082"
                           xFract="0.00128199"
                           y3="2.12306"
                           yFract="0.25154739"
                           z3="4.22126"
                           zFract="0.1899757"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13254"
                           xFract="0.48963744"
                           y3="6.28462"
                           yFract="0.74462322"
                           z3="8.60503"
                           zFract="0.38726508"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03492"
                           xFract="0.00413744"
                           y3="2.10149"
                           yFract="0.24899171"
                           z3="8.65691"
                           zFract="0.38959991"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00576"
                           xFract="-0.00068246"
                           y3="6.32404"
                           yFract="0.74929384"
                           z3="4.2796"
                           zFract="0.19260126"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34888"
                           xFract="0.75223697"
                           y3="6.30293"
                           yFract="0.74679265"
                           z3="6.37024"
                           zFract="0.28668947"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14711"
                           xFract="0.25439692"
                           y3="4.18918"
                           yFract="0.49634834"
                           z3="4.28725"
                           zFract="0.19294554"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18824"
                           xFract="0.49623697"
                           y3="4.17694"
                           yFract="0.4948981"
                           z3="6.47894"
                           zFract="0.29158146"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08184"
                           xFract="0.24666351"
                           y3="0.0556"
                           yFract="0.00658768"
                           z3="8.68834"
                           zFract="0.3910144"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15214"
                           xFract="0.49195972"
                           y3="2.10679"
                           yFract="0.24961967"
                           z3="8.77711"
                           zFract="0.39500945"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28561"
                           xFract="0.74474052"
                           y3="4.05802"
                           yFract="0.48080806"
                           z3="8.54086"
                           zFract="0.38437714"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11212"
                           xFract="0.25025118"
                           y3="6.34167"
                           yFract="0.7513827"
                           z3="6.43543"
                           zFract="0.28962331"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.15896"
                           xFract="0.49276777"
                           y3="0.08138"
                           yFract="0.00964218"
                           z3="6.46479"
                           zFract="0.29094464"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33087"
                           xFract="0.75010308"
                           y3="2.10991"
                           yFract="0.24998934"
                           z3="6.38132"
                           zFract="0.28718812"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23233"
                           xFract="0.5014609"
                           y3="6.28913"
                           yFract="0.74515758"
                           z3="4.32531"
                           zFract="0.19465842"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.0129"
                           xFract="0.00152844"
                           y3="2.11965"
                           yFract="0.25114336"
                           z3="6.26208"
                           zFract="0.28182178"/>
                     <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="2.10242"
                           xFract="0.2491019"
                           y3="-0.01264"
                           yFract="-0.00149763"
                           z3="6.2677"
                           zFract="0.28207471"/>
                     <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="-0.00211"
                           xFract="-0.00025"
                           y3="8.39756"
                           yFract="0.99497156"
                           z3="4.29353"
                           zFract="0.19322817"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05928"
                           xFract="0.0070237"
                           y3="8.34761"
                           yFract="0.98905332"
                           z3="8.53533"
                           zFract="0.38412826"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24912322"
                           y3="2.12989"
                           yFract="0.25235664"
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                           zFract="0.19227228"/>
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                           xFract="0.24009479"
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                           yFract="0.26095142"
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                           zFract="0.38214446"/>
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                           xFract="0.5000"
                           y3="2.1100"
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                           zFract="0.09495005"/>
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                           yFract="0.26054739"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           xFract="0.75030924"
                           y3="6.36221"
                           yFract="0.75381635"
                           z3="10.14275"
                           zFract="0.4564694"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3264"
                           xFract="0.74957346"
                           y3="4.22917"
                           yFract="0.50108649"
                           z3="4.20036"
                           zFract="0.1890351"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22861"
                           xFract="0.50102014"
                           y3="2.12035"
                           yFract="0.2512263"
                           z3="4.21662"
                           zFract="0.18976688"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01061"
                           xFract="-0.00125711"
                           y3="4.19544"
                           yFract="0.49709005"
                           z3="6.41403"
                           zFract="0.28866022"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09152"
                           xFract="0.0108436"
                           y3="6.32411"
                           yFract="0.74930213"
                           z3="8.5249"
                           zFract="0.38365887"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12352"
                           xFract="0.2516019"
                           y3="4.17208"
                           yFract="0.49432227"
                           z3="8.52089"
                           zFract="0.3834784"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08677"
                           xFract="0.24724763"
                           y3="2.0976"
                           yFract="0.24853081"
                           z3="6.40181"
                           zFract="0.28811026"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11812"
                           xFract="0.25096209"
                           y3="8.42841"
                           yFract="0.99862678"
                           z3="4.22946"
                           zFract="0.19034473"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04625"
                           xFract="0.00547986"
                           y3="0.0184"
                           yFract="0.00218009"
                           z3="6.43295"
                           zFract="0.2895117"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33676"
                           xFract="0.75080095"
                           y3="0.05635"
                           yFract="0.00667654"
                           z3="8.52566"
                           zFract="0.38369307"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33063"
                           xFract="0.75007464"
                           y3="8.4025"
                           yFract="0.99555687"
                           z3="4.2321"
                           zFract="0.19046355"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01064"
                           xFract="0.00126066"
                           y3="2.12312"
                           yFract="0.2515545"
                           z3="4.22113"
                           zFract="0.18996985"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13236"
                           xFract="0.48961611"
                           y3="6.28474"
                           yFract="0.74463744"
                           z3="8.60446"
                           zFract="0.38723942"/>
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                           id="a22"
                           x3="0.0349"
                           xFract="0.00413507"
                           y3="2.10089"
                           yFract="0.24892062"
                           z3="8.65588"
                           zFract="0.38955356"/>
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                           id="a23"
                           x3="-0.00533"
                           xFract="-0.00063152"
                           y3="6.32403"
                           yFract="0.74929265"
                           z3="4.27919"
                           zFract="0.19258281"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3497"
                           xFract="0.75233412"
                           y3="6.30316"
                           yFract="0.74681991"
                           z3="6.37029"
                           zFract="0.28669172"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.14701"
                           xFract="0.25438507"
                           y3="4.18943"
                           yFract="0.49637796"
                           z3="4.2870"
                           zFract="0.19293429"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.18829"
                           xFract="0.49624289"
                           y3="4.17689"
                           yFract="0.49489218"
                           z3="6.4792"
                           zFract="0.29159316"/>
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                           id="a30"
                           x3="2.08228"
                           xFract="0.24671564"
                           y3="0.05522"
                           yFract="0.00654265"
                           z3="8.68788"
                           zFract="0.3909937"/>
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                           x3="4.15224"
                           xFract="0.49197156"
                           y3="2.10697"
                           yFract="0.249641"
                           z3="8.77631"
                           zFract="0.39497345"/>
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                           id="a32"
                           x3="6.28641"
                           xFract="0.74483531"
                           y3="4.0576"
                           yFract="0.48075829"
                           z3="8.54057"
                           zFract="0.38436409"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11244"
                           xFract="0.2502891"
                           y3="6.34202"
                           yFract="0.75142417"
                           z3="6.4350"
                           zFract="0.28960396"/>
                     <atom elementType="Zn"
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                           xFract="0.49279502"
                           y3="0.08129"
                           yFract="0.00963152"
                           z3="6.46444"
                           zFract="0.29092889"/>
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                           id="a35"
                           x3="6.33085"
                           xFract="0.75010071"
                           y3="2.10979"
                           yFract="0.24997512"
                           z3="6.38123"
                           zFract="0.28718407"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50139218"
                           y3="6.28918"
                           yFract="0.74516351"
                           z3="4.32525"
                           zFract="0.19465572"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00155095"
                           y3="2.11979"
                           yFract="0.25115995"
                           z3="6.2616"
                           zFract="0.28180018"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" 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.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33268"
                           xFract="0.75031754"
                           y3="6.36233"
                           yFract="0.75383057"
                           z3="10.14264"
                           zFract="0.45646445"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32711"
                           xFract="0.74965758"
                           y3="4.22915"
                           yFract="0.50108412"
                           z3="4.20035"
                           zFract="0.18903465"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22857"
                           xFract="0.5010154"
                           y3="2.12033"
                           yFract="0.25122393"
                           z3="4.21666"
                           zFract="0.18976868"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01065"
                           xFract="-0.00126185"
                           y3="4.19541"
                           yFract="0.49708649"
                           z3="6.41405"
                           zFract="0.28866112"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09143"
                           xFract="0.01083294"
                           y3="6.32414"
                           yFract="0.74930569"
                           z3="8.52495"
                           zFract="0.38366112"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1235"
                           xFract="0.25159953"
                           y3="4.17209"
                           yFract="0.49432346"
                           z3="8.52098"
                           zFract="0.38348245"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08673"
                           xFract="0.24724289"
                           y3="2.09761"
                           yFract="0.24853199"
                           z3="6.40187"
                           zFract="0.28811296"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11814"
                           xFract="0.25096445"
                           y3="8.42841"
                           yFract="0.99862678"
                           z3="4.22949"
                           zFract="0.19034608"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04623"
                           xFract="0.00547749"
                           y3="0.0184"
                           yFract="0.00218009"
                           z3="6.4330"
                           zFract="0.28951395"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33677"
                           xFract="0.75080213"
                           y3="0.05642"
                           yFract="0.00668483"
                           z3="8.52571"
                           zFract="0.38369532"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33063"
                           xFract="0.75007464"
                           y3="8.40253"
                           yFract="0.99556043"
                           z3="4.23216"
                           zFract="0.19046625"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01061"
                           xFract="0.00125711"
                           y3="2.12317"
                           yFract="0.25156043"
                           z3="4.22117"
                           zFract="0.18997165"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13228"
                           xFract="0.48960664"
                           y3="6.28475"
                           yFract="0.74463863"
                           z3="8.60449"
                           zFract="0.38724077"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03486"
                           xFract="0.00413033"
                           y3="2.10096"
                           yFract="0.24892891"
                           z3="8.65598"
                           zFract="0.38955806"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00536"
                           xFract="-0.00063507"
                           y3="6.32399"
                           yFract="0.74928791"
                           z3="4.27925"
                           zFract="0.19258551"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34974"
                           xFract="0.75233886"
                           y3="6.30316"
                           yFract="0.74681991"
                           z3="6.37031"
                           zFract="0.28669262"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14698"
                           xFract="0.25438152"
                           y3="4.18944"
                           yFract="0.49637915"
                           z3="4.28704"
                           zFract="0.19293609"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18825"
                           xFract="0.49623815"
                           y3="4.1769"
                           yFract="0.49489336"
                           z3="6.47921"
                           zFract="0.29159361"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.0823"
                           xFract="0.24671801"
                           y3="0.05526"
                           yFract="0.00654739"
                           z3="8.68793"
                           zFract="0.39099595"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15225"
                           xFract="0.49197275"
                           y3="2.10696"
                           yFract="0.24963981"
                           z3="8.77639"
                           zFract="0.39497705"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28641"
                           xFract="0.74483531"
                           y3="4.05765"
                           yFract="0.48076422"
                           z3="8.54059"
                           zFract="0.38436499"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11241"
                           xFract="0.25028555"
                           y3="6.34199"
                           yFract="0.75142062"
                           z3="6.43502"
                           zFract="0.28960486"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.15916"
                           xFract="0.49279147"
                           y3="0.0813"
                           yFract="0.0096327"
                           z3="6.46448"
                           zFract="0.29093069"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33085"
                           xFract="0.75010071"
                           y3="2.1098"
                           yFract="0.2499763"
                           z3="6.38125"
                           zFract="0.28718497"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23159"
                           xFract="0.50137322"
                           y3="6.28926"
                           yFract="0.74517299"
                           z3="4.32528"
                           zFract="0.19465707"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01309"
                           xFract="0.00155095"
                           y3="2.11977"
                           yFract="0.25115758"
                           z3="6.26167"
                           zFract="0.28180333"/>
                     <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="2.1026"
                           xFract="0.24912322"
                           y3="-0.01245"
                           yFract="-0.00147512"
                           z3="6.26772"
                           zFract="0.28207561"/>
                     <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="-0.00227"
                           xFract="-0.00026896"
                           y3="8.39741"
                           yFract="0.99495379"
                           z3="4.29279"
                           zFract="0.19319487"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05899"
                           xFract="0.00698934"
                           y3="8.3475"
                           yFract="0.98904028"
                           z3="8.53492"
                           zFract="0.38410981"/>
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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="0.24916825"
                           y3="2.12982"
                           yFract="0.25234834"
                           z3="4.27237"
                           zFract="0.19227588"/>
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                           xFract="0.2401173"
                           y3="2.20229"
                           yFract="0.26093483"
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                           zFract="0.38210486"/>
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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="0.49678436"
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                           yFract="0.26051659"
                           z3="6.23279"
                           zFract="0.2805036"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.99063626"
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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="0.23864455"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.33311"
                           xFract="0.75036848"
                           y3="6.36301"
                           yFract="0.75391114"
                           z3="10.14218"
                           zFract="0.45644374"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32839"
                           xFract="0.74980924"
                           y3="4.2292"
                           yFract="0.50109005"
                           z3="4.20034"
                           zFract="0.1890342"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2284"
                           xFract="0.50099526"
                           y3="2.12026"
                           yFract="0.25121564"
                           z3="4.21693"
                           zFract="0.18978083"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01076"
                           xFract="-0.00127488"
                           y3="4.19532"
                           yFract="0.49707583"
                           z3="6.41435"
                           zFract="0.28867462"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09138"
                           xFract="0.01082701"
                           y3="6.32421"
                           yFract="0.74931398"
                           z3="8.52526"
                           zFract="0.38367507"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12352"
                           xFract="0.2516019"
                           y3="4.17211"
                           yFract="0.49432583"
                           z3="8.52148"
                           zFract="0.38350495"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08655"
                           xFract="0.24722156"
                           y3="2.09756"
                           yFract="0.24852607"
                           z3="6.40229"
                           zFract="0.28813186"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11813"
                           xFract="0.25096327"
                           y3="8.42841"
                           yFract="0.99862678"
                           z3="4.22968"
                           zFract="0.19035464"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04617"
                           xFract="0.00547038"
                           y3="0.01837"
                           yFract="0.00217654"
                           z3="6.43335"
                           zFract="0.2895297"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33684"
                           xFract="0.75081043"
                           y3="0.05653"
                           yFract="0.00669787"
                           z3="8.52584"
                           zFract="0.38370117"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33053"
                           xFract="0.7500628"
                           y3="8.40254"
                           yFract="0.99556161"
                           z3="4.23223"
                           zFract="0.1904694"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01056"
                           xFract="0.00125118"
                           y3="2.12332"
                           yFract="0.2515782"
                           z3="4.22133"
                           zFract="0.18997885"/>
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                           x3="4.13209"
                           xFract="0.48958412"
                           y3="6.28474"
                           yFract="0.74463744"
                           z3="8.60475"
                           zFract="0.38725248"/>
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                           x3="0.03473"
                           xFract="0.00411493"
                           y3="2.10133"
                           yFract="0.24897275"
                           z3="8.6566"
                           zFract="0.38958596"/>
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                           x3="-0.00559"
                           xFract="-0.00066232"
                           y3="6.32385"
                           yFract="0.74927133"
                           z3="4.27954"
                           zFract="0.19259856"/>
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                           x3="6.34963"
                           xFract="0.75232583"
                           y3="6.30309"
                           yFract="0.74681161"
                           z3="6.37036"
                           zFract="0.28669487"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.14694"
                           xFract="0.25437678"
                           y3="4.18941"
                           yFract="0.49637559"
                           z3="4.28722"
                           zFract="0.19294419"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18814"
                           xFract="0.49622512"
                           y3="4.17695"
                           yFract="0.49489929"
                           z3="6.47917"
                           zFract="0.29159181"/>
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                           id="a30"
                           x3="2.08221"
                           xFract="0.24670735"
                           y3="0.0555"
                           yFract="0.00657583"
                           z3="8.68821"
                           zFract="0.39100855"/>
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                           xFract="0.49196919"
                           y3="2.10689"
                           yFract="0.24963152"
                           z3="8.77687"
                           zFract="0.39499865"/>
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                           x3="6.28617"
                           xFract="0.74480687"
                           y3="4.0579"
                           yFract="0.48079384"
                           z3="8.54072"
                           zFract="0.38437084"/>
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                           x3="2.11223"
                           xFract="0.25026422"
                           y3="6.34178"
                           yFract="0.75139573"
                           z3="6.43522"
                           zFract="0.28961386"/>
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                           x3="4.15902"
                           xFract="0.49277488"
                           y3="0.08137"
                           yFract="0.009641"
                           z3="6.46469"
                           zFract="0.29094014"/>
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                           x3="6.33087"
                           xFract="0.75010308"
                           y3="2.10988"
                           yFract="0.24998578"
                           z3="6.38135"
                           zFract="0.28718947"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50134005"
                           y3="6.28947"
                           yFract="0.74519787"
                           z3="4.32538"
                           zFract="0.19466157"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
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                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" 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.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33333"
                           xFract="0.75039455"
                           y3="6.36334"
                           yFract="0.75395024"
                           z3="10.14195"
                           zFract="0.45643339"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32903"
                           xFract="0.74988507"
                           y3="4.22923"
                           yFract="0.5010936"
                           z3="4.20034"
                           zFract="0.1890342"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22831"
                           xFract="0.5009846"
                           y3="2.12023"
                           yFract="0.25121209"
                           z3="4.21706"
                           zFract="0.18978668"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01082"
                           xFract="-0.00128199"
                           y3="4.19527"
                           yFract="0.49706991"
                           z3="6.4145"
                           zFract="0.28868137"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09136"
                           xFract="0.01082464"
                           y3="6.32425"
                           yFract="0.74931872"
                           z3="8.52541"
                           zFract="0.38368182"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12353"
                           xFract="0.25160308"
                           y3="4.17212"
                           yFract="0.49432701"
                           z3="8.52173"
                           zFract="0.3835162"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08647"
                           xFract="0.24721209"
                           y3="2.09754"
                           yFract="0.2485237"
                           z3="6.4025"
                           zFract="0.28814131"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11813"
                           xFract="0.25096327"
                           y3="8.42841"
                           yFract="0.99862678"
                           z3="4.22977"
                           zFract="0.19035869"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04614"
                           xFract="0.00546682"
                           y3="0.01835"
                           yFract="0.00217417"
                           z3="6.43352"
                           zFract="0.28953735"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33687"
                           xFract="0.75081398"
                           y3="0.05659"
                           yFract="0.00670498"
                           z3="8.5259"
                           zFract="0.38370387"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33048"
                           xFract="0.75005687"
                           y3="8.40254"
                           yFract="0.99556161"
                           z3="4.23227"
                           zFract="0.1904712"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01053"
                           xFract="0.00124763"
                           y3="2.12339"
                           yFract="0.25158649"
                           z3="4.2214"
                           zFract="0.189982"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1320"
                           xFract="0.48957346"
                           y3="6.28474"
                           yFract="0.74463744"
                           z3="8.60488"
                           zFract="0.38725833"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03467"
                           xFract="0.00410782"
                           y3="2.10152"
                           yFract="0.24899526"
                           z3="8.65691"
                           zFract="0.38959991"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00571"
                           xFract="-0.00067654"
                           y3="6.32378"
                           yFract="0.74926303"
                           z3="4.27969"
                           zFract="0.19260531"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34957"
                           xFract="0.75231872"
                           y3="6.30305"
                           yFract="0.74680687"
                           z3="6.37038"
                           zFract="0.28669577"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14691"
                           xFract="0.25437322"
                           y3="4.18939"
                           yFract="0.49637322"
                           z3="4.28732"
                           zFract="0.19294869"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18808"
                           xFract="0.49621801"
                           y3="4.17698"
                           yFract="0.49490284"
                           z3="6.47915"
                           zFract="0.29159091"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08217"
                           xFract="0.24670261"
                           y3="0.05561"
                           yFract="0.00658886"
                           z3="8.68835"
                           zFract="0.39101485"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15221"
                           xFract="0.49196801"
                           y3="2.10685"
                           yFract="0.24962678"
                           z3="8.77711"
                           zFract="0.39500945"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28605"
                           xFract="0.74479265"
                           y3="4.05803"
                           yFract="0.48080924"
                           z3="8.54079"
                           zFract="0.38437399"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11214"
                           xFract="0.25025355"
                           y3="6.34167"
                           yFract="0.7513827"
                           z3="6.43532"
                           zFract="0.28961836"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.15895"
                           xFract="0.49276659"
                           y3="0.08141"
                           yFract="0.00964573"
                           z3="6.4648"
                           zFract="0.29094509"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33089"
                           xFract="0.75010545"
                           y3="2.10992"
                           yFract="0.24999052"
                           z3="6.3814"
                           zFract="0.28719172"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23117"
                           xFract="0.50132346"
                           y3="6.28958"
                           yFract="0.7452109"
                           z3="4.32544"
                           zFract="0.19466427"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01302"
                           xFract="0.00154265"
                           y3="2.11962"
                           yFract="0.25113981"
                           z3="6.26216"
                           zFract="0.28182538"/>
                     <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="2.10264"
                           xFract="0.24912796"
                           y3="-0.01241"
                           yFract="-0.00147038"
                           z3="6.26806"
                           zFract="0.28209091"/>
                     <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="-0.00239"
                           xFract="-0.00028318"
                           y3="8.39734"
                           yFract="0.9949455"
                           z3="4.29325"
                           zFract="0.19321557"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05897"
                           xFract="0.00698697"
                           y3="8.34774"
                           yFract="0.98906872"
                           z3="8.53551"
                           zFract="0.38413636"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24917062"
                           y3="2.12984"
                           yFract="0.25235071"
                           z3="4.27252"
                           zFract="0.19228263"/>
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                           xFract="0.24012204"
                           y3="2.20221"
                           yFract="0.26092536"
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                           zFract="0.38213861"/>
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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="0.49676303"
                           y3="2.1990"
                           yFract="0.26054502"
                           z3="6.23368"
                           zFract="0.28054365"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.7527263"
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                           yFract="0.2478128"
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                           xFract="0.76310545"
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                           xFract="0.0000"
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                           xFract="0.99056043"
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                           yFract="0.74655687"
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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="2.01342"
                           xFract="0.23855687"
                           y3="4.18446"
                           yFract="0.4957891"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00841588"
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                           yFract="0.7500"
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                           x3="2.20005"
                           xFract="0.26066943"
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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.89">
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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="0.75040758"
                           y3="6.36344"
                           yFract="0.75396209"
                           z3="10.14205"
                           zFract="0.45643789"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.22924"
                           yFract="0.50109479"
                           z3="4.20034"
                           zFract="0.1890342"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.50098104"
                           y3="2.12023"
                           yFract="0.25121209"
                           z3="4.21712"
                           zFract="0.18978938"/>
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                           id="a7"
                           x3="-0.01084"
                           xFract="-0.00128436"
                           y3="4.19525"
                           yFract="0.49706754"
                           z3="6.41456"
                           zFract="0.28868407"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.01082227"
                           y3="6.32426"
                           yFract="0.74931991"
                           z3="8.52547"
                           zFract="0.38368452"/>
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                           x3="2.12353"
                           xFract="0.25160308"
                           y3="4.17212"
                           yFract="0.49432701"
                           z3="8.52183"
                           zFract="0.3835207"/>
                     <atom elementType="Ni"
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                           xFract="0.24720735"
                           y3="2.09753"
                           yFract="0.24852251"
                           z3="6.40258"
                           zFract="0.28814491"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11813"
                           xFract="0.25096327"
                           y3="8.42841"
                           yFract="0.99862678"
                           z3="4.22981"
                           zFract="0.19036049"/>
                     <atom elementType="Mg"
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                           x3="0.04612"
                           xFract="0.00546445"
                           y3="0.01835"
                           yFract="0.00217417"
                           z3="6.43359"
                           zFract="0.2895405"/>
                     <atom elementType="Mg"
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                           x3="6.33688"
                           xFract="0.75081517"
                           y3="0.05661"
                           yFract="0.00670735"
                           z3="8.52593"
                           zFract="0.38370522"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33046"
                           xFract="0.7500545"
                           y3="8.40254"
                           yFract="0.99556161"
                           z3="4.23229"
                           zFract="0.1904721"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a18"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
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                           zFract="0.09495005"/>
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                           xFract="0.00124645"
                           y3="2.12341"
                           yFract="0.25158886"
                           z3="4.22144"
                           zFract="0.1899838"/>
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                           y3="6.28474"
                           yFract="0.74463744"
                           z3="8.60493"
                           zFract="0.38726058"/>
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                           xFract="0.00410427"
                           y3="2.10158"
                           yFract="0.24900237"
                           z3="8.65702"
                           zFract="0.38960486"/>
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                           xFract="-0.00068128"
                           y3="6.32376"
                           yFract="0.74926066"
                           z3="4.27974"
                           zFract="0.19260756"/>
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                           xFract="0.75231635"
                           y3="6.30304"
                           yFract="0.74680569"
                           z3="6.37039"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.18939"
                           yFract="0.49637322"
                           z3="4.28735"
                           zFract="0.19295005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.18806"
                           xFract="0.49621564"
                           y3="4.17699"
                           yFract="0.49490403"
                           z3="6.47914"
                           zFract="0.29159046"/>
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                           xFract="0.24670142"
                           y3="0.05566"
                           yFract="0.00659479"
                           z3="8.68841"
                           zFract="0.39101755"/>
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                           xFract="0.49196801"
                           y3="2.10684"
                           yFract="0.24962559"
                           z3="8.77719"
                           zFract="0.39501305"/>
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                           xFract="0.74478791"
                           y3="4.05808"
                           yFract="0.48081517"
                           z3="8.54081"
                           zFract="0.38437489"/>
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                           xFract="0.25025"
                           y3="6.34163"
                           yFract="0.75137796"
                           z3="6.43536"
                           zFract="0.28962016"/>
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                           xFract="0.49276422"
                           y3="0.08142"
                           yFract="0.00964692"
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                           xFract="0.75010545"
                           y3="2.10994"
                           yFract="0.24999289"
                           z3="6.38142"
                           zFract="0.28719262"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="6.28961"
                           yFract="0.74521445"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a23 a47" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" 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.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33442"
                           xFract="0.7505237"
                           y3="6.36433"
                           yFract="0.75406754"
                           z3="10.14291"
                           zFract="0.4564766"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33115"
                           xFract="0.75013626"
                           y3="4.22928"
                           yFract="0.50109953"
                           z3="4.20031"
                           zFract="0.18903285"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2280"
                           xFract="0.50094787"
                           y3="2.12018"
                           yFract="0.25120616"
                           z3="4.21758"
                           zFract="0.18981008"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01101"
                           xFract="-0.0013045"
                           y3="4.19509"
                           yFract="0.49704858"
                           z3="6.4151"
                           zFract="0.28870837"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09122"
                           xFract="0.01080806"
                           y3="6.32441"
                           yFract="0.74933768"
                           z3="8.52601"
                           zFract="0.38370882"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12355"
                           xFract="0.25160545"
                           y3="4.17218"
                           yFract="0.49433412"
                           z3="8.5227"
                           zFract="0.38355986"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08615"
                           xFract="0.24717417"
                           y3="2.09749"
                           yFract="0.24851777"
                           z3="6.40328"
                           zFract="0.28817642"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11811"
                           xFract="0.2509609"
                           y3="8.42841"
                           yFract="0.99862678"
                           z3="4.23013"
                           zFract="0.19037489"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04601"
                           xFract="0.00545142"
                           y3="0.0183"
                           yFract="0.00216825"
                           z3="6.43418"
                           zFract="0.28956706"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33698"
                           xFract="0.75082701"
                           y3="0.05679"
                           yFract="0.00672867"
                           z3="8.52621"
                           zFract="0.38371782"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33031"
                           xFract="0.75003673"
                           y3="8.40257"
                           yFract="0.99556517"
                           z3="4.23246"
                           zFract="0.19047975"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01043"
                           xFract="0.00123578"
                           y3="2.12361"
                           yFract="0.25161256"
                           z3="4.22174"
                           zFract="0.1899973"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13168"
                           xFract="0.48953555"
                           y3="6.28476"
                           yFract="0.74463981"
                           z3="8.60538"
                           zFract="0.38728083"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03442"
                           xFract="0.0040782"
                           y3="2.10219"
                           yFract="0.24907464"
                           z3="8.65805"
                           zFract="0.38965122"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00612"
                           xFract="-0.00072512"
                           y3="6.32355"
                           yFract="0.74923578"
                           z3="4.28022"
                           zFract="0.19262916"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34938"
                           xFract="0.75229621"
                           y3="6.30295"
                           yFract="0.74679502"
                           z3="6.37051"
                           zFract="0.28670162"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14685"
                           xFract="0.25436611"
                           y3="4.18933"
                           yFract="0.49636611"
                           z3="4.28766"
                           zFract="0.192964"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18787"
                           xFract="0.49619313"
                           y3="4.17708"
                           yFract="0.49491469"
                           z3="6.47906"
                           zFract="0.29158686"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08207"
                           xFract="0.24669076"
                           y3="0.05603"
                           yFract="0.00663863"
                           z3="8.6889"
                           zFract="0.3910396"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15219"
                           xFract="0.49196564"
                           y3="2.1067"
                           yFract="0.249609"
                           z3="8.7780"
                           zFract="0.3950495"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28564"
                           xFract="0.74474408"
                           y3="4.05849"
                           yFract="0.48086374"
                           z3="8.54106"
                           zFract="0.38438614"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1118"
                           xFract="0.25021327"
                           y3="6.34129"
                           yFract="0.75133768"
                           z3="6.4357"
                           zFract="0.28963546"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.1587"
                           xFract="0.49273697"
                           y3="0.08155"
                           yFract="0.00966232"
                           z3="6.46525"
                           zFract="0.29096535"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33089"
                           xFract="0.75010545"
                           y3="2.11006"
                           yFract="0.25000711"
                           z3="6.38162"
                           zFract="0.28720162"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23066"
                           xFract="0.50126303"
                           y3="6.28993"
                           yFract="0.74525237"
                           z3="4.32563"
                           zFract="0.19467282"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01292"
                           xFract="0.00153081"
                           y3="2.11946"
                           yFract="0.25112085"
                           z3="6.26273"
                           zFract="0.28185104"/>
                     <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="2.10268"
                           xFract="0.2491327"
                           y3="-0.01237"
                           yFract="-0.00146564"
                           z3="6.26849"
                           zFract="0.28211026"/>
                     <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="-0.00257"
                           xFract="-0.0003045"
                           y3="8.39717"
                           yFract="0.99492536"
                           z3="4.29377"
                           zFract="0.19323897"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0589"
                           xFract="0.00697867"
                           y3="8.34802"
                           yFract="0.9891019"
                           z3="8.53624"
                           zFract="0.38416922"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24917299"
                           y3="2.12984"
                           yFract="0.25235071"
                           z3="4.27275"
                           zFract="0.19229298"/>
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                           xFract="0.24012559"
                           y3="2.20211"
                           yFract="0.26091351"
                           z3="8.49206"
                           zFract="0.38218092"/>
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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="0.49673697"
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                           yFract="0.26057227"
                           z3="6.2348"
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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"
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                           yFract="0.0000"
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                           yFract="0.00320261"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75268246"
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                           yFract="0.2478045"
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                           xFract="0.76311493"
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                           yFract="0.24234479"
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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="0.99047038"
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                           yFract="0.74655806"
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                           zFract="0.29292754"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.23845142"
                           y3="4.18431"
                           yFract="0.49577133"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.92">
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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="0.75067773"
                           y3="6.36552"
                           yFract="0.75420853"
                           z3="10.14405"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           y3="4.22934"
                           yFract="0.50110664"
                           z3="4.20027"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50090403"
                           y3="2.12011"
                           yFract="0.25119787"
                           z3="4.21821"
                           zFract="0.18983843"/>
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                           x3="-0.01125"
                           xFract="-0.00133294"
                           y3="4.19488"
                           yFract="0.4970237"
                           z3="6.41581"
                           zFract="0.28874032"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.01078791"
                           y3="6.3246"
                           yFract="0.74936019"
                           z3="8.52673"
                           zFract="0.38374122"/>
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                           xFract="0.25160664"
                           y3="4.17225"
                           yFract="0.49434242"
                           z3="8.52386"
                           zFract="0.38361206"/>
                     <atom elementType="Ni"
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                           x3="2.08577"
                           xFract="0.24712915"
                           y3="2.09744"
                           yFract="0.24851185"
                           z3="6.40422"
                           zFract="0.28821872"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11808"
                           xFract="0.25095735"
                           y3="8.42842"
                           yFract="0.99862796"
                           z3="4.23055"
                           zFract="0.19039379"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04586"
                           xFract="0.00543365"
                           y3="0.01823"
                           yFract="0.00215995"
                           z3="6.43497"
                           zFract="0.28960261"/>
                     <atom elementType="Mg"
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                           x3="6.3371"
                           xFract="0.75084123"
                           y3="0.05704"
                           yFract="0.00675829"
                           z3="8.52659"
                           zFract="0.38373492"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.33011"
                           xFract="0.75001303"
                           y3="8.4026"
                           yFract="0.99556872"
                           z3="4.23269"
                           zFract="0.1904901"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           y3="2.12386"
                           yFract="0.25164218"
                           z3="4.22214"
                           zFract="0.1900153"/>
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                           xFract="0.48949052"
                           y3="6.28478"
                           yFract="0.74464218"
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                           zFract="0.38730828"/>
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                           y3="2.10299"
                           yFract="0.24916943"
                           z3="8.65942"
                           zFract="0.38971287"/>
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                           yFract="0.74920261"
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                           y3="6.30283"
                           yFract="0.74678081"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.0000"
                           z3="0.0000"
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                           y3="4.18926"
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                           z3="4.28808"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49616232"
                           y3="4.1772"
                           yFract="0.49492891"
                           z3="6.47897"
                           zFract="0.29158281"/>
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                           xFract="0.24667536"
                           y3="0.05653"
                           yFract="0.00669787"
                           z3="8.68955"
                           zFract="0.39106886"/>
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                           xFract="0.49196327"
                           y3="2.10653"
                           yFract="0.24958886"
                           z3="8.77907"
                           zFract="0.39509766"/>
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                           xFract="0.74468483"
                           y3="4.05905"
                           yFract="0.48093009"
                           z3="8.54138"
                           zFract="0.38440054"/>
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                           xFract="0.25016469"
                           y3="6.34084"
                           yFract="0.75128436"
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                           y3="0.08172"
                           yFract="0.00968246"
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                           xFract="0.75010664"
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                           yFract="0.25002844"
                           z3="6.38188"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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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="0.50119194"
                           y3="6.29036"
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                           z3="4.32586"
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                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
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                     <bond atomRefs2="a20 a50" order="S"/>
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                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a23 a47" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" 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.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33469"
                           xFract="0.75055569"
                           y3="6.36458"
                           yFract="0.75409716"
                           z3="10.14314"
                           zFract="0.45648695"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33169"
                           xFract="0.75020024"
                           y3="4.22929"
                           yFract="0.50110071"
                           z3="4.2003"
                           zFract="0.1890324"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22792"
                           xFract="0.50093839"
                           y3="2.12016"
                           yFract="0.25120379"
                           z3="4.21771"
                           zFract="0.18981593"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01106"
                           xFract="-0.00131043"
                           y3="4.19505"
                           yFract="0.49704384"
                           z3="6.41525"
                           zFract="0.28871512"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09118"
                           xFract="0.01080332"
                           y3="6.32445"
                           yFract="0.74934242"
                           z3="8.52616"
                           zFract="0.38371557"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12355"
                           xFract="0.25160545"
                           y3="4.17219"
                           yFract="0.49433531"
                           z3="8.52294"
                           zFract="0.38357066"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08607"
                           xFract="0.24716469"
                           y3="2.09748"
                           yFract="0.24851659"
                           z3="6.40348"
                           zFract="0.28818542"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1181"
                           xFract="0.25095972"
                           y3="8.42842"
                           yFract="0.99862796"
                           z3="4.23021"
                           zFract="0.19037849"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04598"
                           xFract="0.00544787"
                           y3="0.01828"
                           yFract="0.00216588"
                           z3="6.43434"
                           zFract="0.28957426"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3370"
                           xFract="0.75082938"
                           y3="0.05684"
                           yFract="0.0067346"
                           z3="8.52629"
                           zFract="0.38372142"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33027"
                           xFract="0.75003199"
                           y3="8.40258"
                           yFract="0.99556635"
                           z3="4.23251"
                           zFract="0.190482"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0104"
                           xFract="0.00123223"
                           y3="2.12366"
                           yFract="0.25161848"
                           z3="4.22182"
                           zFract="0.1900009"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13161"
                           xFract="0.48952725"
                           y3="6.28476"
                           yFract="0.74463981"
                           z3="8.60551"
                           zFract="0.38728668"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03436"
                           xFract="0.00407109"
                           y3="2.10235"
                           yFract="0.2490936"
                           z3="8.65834"
                           zFract="0.38966427"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00623"
                           xFract="-0.00073815"
                           y3="6.32349"
                           yFract="0.74922867"
                           z3="4.28035"
                           zFract="0.19263501"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34934"
                           xFract="0.75229147"
                           y3="6.30293"
                           yFract="0.74679265"
                           z3="6.37054"
                           zFract="0.28670297"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14684"
                           xFract="0.25436493"
                           y3="4.18932"
                           yFract="0.49636493"
                           z3="4.28775"
                           zFract="0.19296805"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18781"
                           xFract="0.49618602"
                           y3="4.1771"
                           yFract="0.49491706"
                           z3="6.47904"
                           zFract="0.29158596"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08204"
                           xFract="0.2466872"
                           y3="0.05614"
                           yFract="0.00665166"
                           z3="8.68903"
                           zFract="0.39104545"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15219"
                           xFract="0.49196564"
                           y3="2.10667"
                           yFract="0.24960545"
                           z3="8.77822"
                           zFract="0.39505941"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28553"
                           xFract="0.74473104"
                           y3="4.05861"
                           yFract="0.48087796"
                           z3="8.54112"
                           zFract="0.38438884"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11172"
                           xFract="0.25020379"
                           y3="6.3412"
                           yFract="0.75132701"
                           z3="6.43579"
                           zFract="0.28963951"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.15863"
                           xFract="0.49272867"
                           y3="0.08159"
                           yFract="0.00966706"
                           z3="6.46536"
                           zFract="0.2909703"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33089"
                           xFract="0.75010545"
                           y3="2.1101"
                           yFract="0.25001185"
                           z3="6.38167"
                           zFract="0.28720387"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23054"
                           xFract="0.50124882"
                           y3="6.29002"
                           yFract="0.74526303"
                           z3="4.32568"
                           zFract="0.19467507"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01289"
                           xFract="0.00152725"
                           y3="2.11943"
                           yFract="0.2511173"
                           z3="6.26288"
                           zFract="0.28185779"/>
                     <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="2.10268"
                           xFract="0.2491327"
                           y3="-0.01236"
                           yFract="-0.00146445"
                           z3="6.2686"
                           zFract="0.28211521"/>
                     <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="-0.00262"
                           xFract="-0.00031043"
                           y3="8.39712"
                           yFract="0.99491943"
                           z3="4.2939"
                           zFract="0.19324482"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05889"
                           xFract="0.00697749"
                           y3="8.34809"
                           yFract="0.98911019"
                           z3="8.53643"
                           zFract="0.38417777"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24917417"
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                           yFract="0.2523519"
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                           zFract="0.19229568"/>
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                           z3="8.4923"
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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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                           yFract="0.26057938"
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                           zFract="0.28060666"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.00234123"
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                           z3="8.59649"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.7526718"
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                           yFract="0.24780213"
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                           xFract="0.7631173"
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                           yFract="0.24235071"
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                           xFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.99044787"
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                           yFract="0.74655806"
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                           x3="2.1100"
                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.01231"
                           xFract="0.23842536"
                           y3="4.18427"
                           yFract="0.49576659"
                           z3="6.48376"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           x3="8.28989"
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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.95">
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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="0.75058294"
                           y3="6.36479"
                           yFract="0.75412204"
                           z3="10.14335"
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                           y3="4.2200"
                           yFract="0.5000"
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                           y3="4.2293"
                           yFract="0.5011019"
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                           xFract="0.7500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
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                           yFract="0.25120261"
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                           zFract="0.18982088"/>
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                           x3="-0.0111"
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                           yFract="0.4970391"
                           z3="6.41538"
                           zFract="0.28872097"/>
                     <atom elementType="Ni"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="6.32448"
                           yFract="0.74934597"
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                           zFract="0.38372142"/>
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                           y3="4.1722"
                           yFract="0.49433649"
                           z3="8.52315"
                           zFract="0.38358011"/>
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                           xFract="0.2471564"
                           y3="2.09747"
                           yFract="0.2485154"
                           z3="6.40365"
                           zFract="0.28819307"/>
                     <atom elementType="Mg"
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                           x3="2.1181"
                           xFract="0.25095972"
                           y3="8.42842"
                           yFract="0.99862796"
                           z3="4.23029"
                           zFract="0.19038209"/>
                     <atom elementType="Mg"
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                           x3="0.04595"
                           xFract="0.00544431"
                           y3="0.01827"
                           yFract="0.00216469"
                           z3="6.43448"
                           zFract="0.28958056"/>
                     <atom elementType="Mg"
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                           xFract="0.75083175"
                           y3="0.05689"
                           yFract="0.00674052"
                           z3="8.52636"
                           zFract="0.38372457"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.75002725"
                           y3="8.40258"
                           yFract="0.99556635"
                           z3="4.23255"
                           zFract="0.1904838"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.0000"
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                           y3="2.1237"
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                           z3="4.22189"
                           zFract="0.19000405"/>
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                           y3="6.28477"
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                           z3="8.60562"
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                           y3="2.1025"
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                           z3="8.65858"
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                           y3="6.32344"
                           yFract="0.74922275"
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                           y3="6.30291"
                           yFract="0.74679028"
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.49618128"
                           y3="4.17712"
                           yFract="0.49491943"
                           z3="6.47903"
                           zFract="0.29158551"/>
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                           xFract="0.24668483"
                           y3="0.05623"
                           yFract="0.00666232"
                           z3="8.68915"
                           zFract="0.39105086"/>
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                           xFract="0.49196445"
                           y3="2.10664"
                           yFract="0.2496019"
                           z3="8.77841"
                           zFract="0.39506796"/>
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                           xFract="0.74472038"
                           y3="4.05871"
                           yFract="0.48088981"
                           z3="8.54118"
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                           xFract="0.25019431"
                           y3="6.34112"
                           yFract="0.75131754"
                           z3="6.43587"
                           zFract="0.28964311"/>
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                           y3="0.08162"
                           yFract="0.00967062"
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                           zFract="0.29097435"/>
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                           yFract="0.2500154"
                           z3="6.38172"
                           zFract="0.28720612"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.2500"
                           y3="6.3300"
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                     <bond atomRefs2="a23 a47" order="S"/>
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                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
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                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
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                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" 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.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33524"
                           xFract="0.75062085"
                           y3="6.36504"
                           yFract="0.75415166"
                           z3="10.14377"
                           zFract="0.4565153"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33215"
                           xFract="0.75025474"
                           y3="4.22931"
                           yFract="0.50110308"
                           z3="4.2003"
                           zFract="0.1890324"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22779"
                           xFract="0.50092299"
                           y3="2.12019"
                           yFract="0.25120735"
                           z3="4.21797"
                           zFract="0.18982763"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01113"
                           xFract="-0.00131872"
                           y3="4.19497"
                           yFract="0.49703436"
                           z3="6.41557"
                           zFract="0.28872952"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.09113"
                           xFract="0.01079739"
                           y3="6.32452"
                           yFract="0.74935071"
                           z3="8.52645"
                           zFract="0.38372862"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12354"
                           xFract="0.25160427"
                           y3="4.17224"
                           yFract="0.49434123"
                           z3="8.5234"
                           zFract="0.38359136"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08595"
                           xFract="0.24715047"
                           y3="2.09749"
                           yFract="0.24851777"
                           z3="6.40385"
                           zFract="0.28820207"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11806"
                           xFract="0.25095498"
                           y3="8.42841"
                           yFract="0.99862678"
                           z3="4.23038"
                           zFract="0.19038614"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.04591"
                           xFract="0.00543957"
                           y3="0.01825"
                           yFract="0.00216232"
                           z3="6.43465"
                           zFract="0.28958821"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33704"
                           xFract="0.75083412"
                           y3="0.05695"
                           yFract="0.00674763"
                           z3="8.52648"
                           zFract="0.38372997"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33021"
                           xFract="0.75002488"
                           y3="8.40259"
                           yFract="0.99556754"
                           z3="4.23261"
                           zFract="0.1904865"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01035"
                           xFract="0.0012263"
                           y3="2.1237"
                           yFract="0.25162322"
                           z3="4.22199"
                           zFract="0.19000855"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13148"
                           xFract="0.48951185"
                           y3="6.28481"
                           yFract="0.74464573"
                           z3="8.60576"
                           zFract="0.38729793"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03424"
                           xFract="0.00405687"
                           y3="2.10266"
                           yFract="0.24913033"
                           z3="8.6589"
                           zFract="0.38968947"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0064"
                           xFract="-0.00075829"
                           y3="6.32342"
                           yFract="0.74922038"
                           z3="4.2806"
                           zFract="0.19264626"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34922"
                           xFract="0.75227725"
                           y3="6.3029"
                           yFract="0.7467891"
                           z3="6.37061"
                           zFract="0.28670612"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14683"
                           xFract="0.25436374"
                           y3="4.18929"
                           yFract="0.49636137"
                           z3="4.28792"
                           zFract="0.1929757"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18772"
                           xFract="0.49617536"
                           y3="4.17716"
                           yFract="0.49492417"
                           z3="6.47899"
                           zFract="0.29158371"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.08201"
                           xFract="0.24668365"
                           y3="0.05632"
                           yFract="0.00667299"
                           z3="8.68931"
                           zFract="0.39105806"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.15219"
                           xFract="0.49196564"
                           y3="2.10659"
                           yFract="0.24959597"
                           z3="8.77865"
                           zFract="0.39507876"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28534"
                           xFract="0.74470853"
                           y3="4.05882"
                           yFract="0.48090284"
                           z3="8.54127"
                           zFract="0.38439559"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11155"
                           xFract="0.25018365"
                           y3="6.34103"
                           yFract="0.75130687"
                           z3="6.43597"
                           zFract="0.28964761"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.15853"
                           xFract="0.49271682"
                           y3="0.08166"
                           yFract="0.00967536"
                           z3="6.46561"
                           zFract="0.29098155"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33086"
                           xFract="0.7501019"
                           y3="2.11016"
                           yFract="0.25001896"
                           z3="6.3818"
                           zFract="0.28720972"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23036"
                           xFract="0.50122749"
                           y3="6.29014"
                           yFract="0.74527725"
                           z3="4.32576"
                           zFract="0.19467867"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01282"
                           xFract="0.00151896"
                           y3="2.11937"
                           yFract="0.25111019"
                           z3="6.26315"
                           zFract="0.28186994"/>
                     <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="2.10269"
                           xFract="0.24913389"
                           y3="-0.01235"
                           yFract="-0.00146327"
                           z3="6.26883"
                           zFract="0.28212556"/>
                     <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="-0.00271"
                           xFract="-0.00032109"
                           y3="8.39703"
                           yFract="0.99490877"
                           z3="4.29414"
                           zFract="0.19325563"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05883"
                           xFract="0.00697038"
                           y3="8.34823"
                           yFract="0.98912678"
                           z3="8.53681"
                           zFract="0.38419487"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24917299"
                           y3="2.12985"
                           yFract="0.2523519"
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                           zFract="0.19230198"/>
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                           xFract="0.24012559"
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                           yFract="0.26090403"
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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="0.49671801"
                           y3="2.19939"
                           yFract="0.26059123"
                           z3="6.23566"
                           zFract="0.28063276"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="-0.00805924"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50095616"
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                           yFract="0.00230687"
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                           xFract="0.49014573"
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                           yFract="0.00318009"
                           z3="8.59683"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75265284"
                           y3="2.09144"
                           yFract="0.24780095"
                           z3="4.21787"
                           zFract="0.18982313"/>
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                           xFract="0.76311848"
                           y3="2.04556"
                           yFract="0.24236493"
                           z3="8.57898"
                           zFract="0.38609271"/>
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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="0.99040521"
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                           yFract="0.74655687"
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                           zFract="0.29295635"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.01188"
                           xFract="0.23837441"
                           y3="4.18419"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.98">
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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="6.3653"
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                           yFract="0.0000"
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                           y3="2.09756"
                           yFract="0.24852607"
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                           zFract="0.28821152"/>
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                           xFract="0.25094313"
                           y3="8.4284"
                           yFract="0.99862559"
                           z3="4.23048"
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                           y3="2.1100"
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                           y3="6.3300"
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                           y3="4.17721"
                           yFract="0.49493009"
                           z3="6.47893"
                           zFract="0.29158101"/>
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                           z3="8.68951"
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                           y3="2.10654"
                           yFract="0.24959005"
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                           y3="4.0589"
                           yFract="0.48091232"
                           z3="8.54141"
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                           yFract="0.00968128"
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                           z3="6.38195"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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         </module>
         <module dictRef="cc:finalization" id="finalization">
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.336 0.841 1.161 1.373 1.383 1.266 1.543 1.217 1.098 1.409 -0.000 0.001 -0.000 0.001 0.001 0.001 -0.000 0.001 -0.000 0.000 -0.283 -0.356 -0.374 -0.477 -0.339 0.035 0.642 -0.383 -0.337 -0.309 0.003 -0.001 -0.006 -0.006 0.006 0.015 0.009 -0.004 -0.006 -0.008 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.269</scalar>
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.451</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">12.461</scalar>
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                  </module>
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               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.82032455</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.81107738</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.81570097</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4230</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1226461E-03</array>
                  </module>
               </property>
            </propertyList>
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                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        y3="2.09756"
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         </module>
      </module>
   </module>
</module>
