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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">
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         <module dictRef="cc:environment" id="environment">
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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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               <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:idipol">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           yFract="0.50237915"
                           z3="9.52062"
                           zFract="0.42847075"/>
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                           xFract="0.2509218"
                           y3="8.41953"
                           yFract="0.99757464"
                           z3="4.18974"
                           zFract="0.18855716"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50080095"
                           y3="6.32932"
                           yFract="0.74991943"
                           z3="8.45773"
                           zFract="0.38063591"/>
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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="6.32035"
                           xFract="0.74885664"
                           y3="4.21963"
                           yFract="0.49995616"
                           z3="8.47093"
                           zFract="0.38122997"/>
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                           xFract="0.99969313"
                           y3="2.09222"
                           yFract="0.24789336"
                           z3="4.20359"
                           zFract="0.18918047"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a9"
                           x3="8.42859"
                           xFract="0.9986481"
                           y3="2.11801"
                           yFract="0.25094905"
                           z3="8.50795"
                           zFract="0.38289604"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a11"
                           x3="2.11532"
                           xFract="0.25063033"
                           y3="6.33447"
                           yFract="0.75052962"
                           z3="6.35425"
                           zFract="0.28596985"/>
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                           id="a12"
                           x3="4.22143"
                           xFract="0.50016943"
                           y3="6.33812"
                           yFract="0.75096209"
                           z3="4.24568"
                           zFract="0.19107471"/>
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                           id="a13"
                           x3="4.21313"
                           xFract="0.49918602"
                           y3="2.08803"
                           yFract="0.24739692"
                           z3="4.18789"
                           zFract="0.1884739"/>
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                           id="a14"
                           x3="6.31726"
                           xFract="0.74849052"
                           y3="0.0030"
                           yFract="0.00035545"
                           z3="8.46481"
                           zFract="0.38095455"/>
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                           id="a15"
                           x3="6.34166"
                           xFract="0.75138152"
                           y3="0.0051"
                           yFract="0.00060427"
                           z3="4.26254"
                           zFract="0.19183348"/>
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                           id="a16"
                           x3="2.09119"
                           xFract="0.24777133"
                           y3="4.19451"
                           yFract="0.49697986"
                           z3="4.22887"
                           zFract="0.19031818"/>
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                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
                           x3="8.43605"
                           xFract="0.99953199"
                           y3="6.3336"
                           yFract="0.75042654"
                           z3="4.23014"
                           zFract="0.19037534"/>
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                           id="a20"
                           x3="6.31829"
                           xFract="0.74861256"
                           y3="2.12354"
                           yFract="0.25160427"
                           z3="6.36898"
                           zFract="0.28663276"/>
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                           x3="2.12461"
                           xFract="0.25173104"
                           y3="4.22463"
                           yFract="0.50054858"
                           z3="8.44457"
                           zFract="0.38004365"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="6.31504"
                           xFract="0.74822749"
                           y3="6.33048"
                           yFract="0.75005687"
                           z3="6.3581"
                           zFract="0.28614311"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="4.23539"
                           xFract="0.50182346"
                           y3="2.11949"
                           yFract="0.25112441"
                           z3="8.64583"
                           zFract="0.38910126"/>
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                           id="a29"
                           x3="6.32547"
                           xFract="0.74946327"
                           y3="4.21741"
                           yFract="0.49969313"
                           z3="4.22177"
                           zFract="0.18999865"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="2.12449"
                           xFract="0.25171682"
                           y3="0.00781"
                           yFract="0.00092536"
                           z3="8.69154"
                           zFract="0.39115842"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="8.43436"
                           xFract="0.99933175"
                           y3="6.32855"
                           yFract="0.7498282"
                           z3="8.4808"
                           zFract="0.38167417"/>
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                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a34"
                           x3="8.42737"
                           xFract="0.99850355"
                           y3="4.19958"
                           yFract="0.49758057"
                           z3="6.38056"
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                           id="a35"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="2.14314"
                           xFract="0.25392654"
                           y3="2.0427"
                           yFract="0.24202607"
                           z3="6.40774"
                           zFract="0.28837714"/>
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                           id="a37"
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                     <bond atomRefs2="a32 a68" order="S"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
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                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
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                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a77" 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>
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                           id="a1"
                           x3="4.23363"
                           xFract="0.50161493"
                           y3="4.24073"
                           yFract="0.50245616"
                           z3="9.50661"
                           zFract="0.42784023"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11676"
                           xFract="0.25080095"
                           y3="8.41959"
                           yFract="0.99758175"
                           z3="4.18642"
                           zFract="0.18840774"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23513"
                           xFract="0.50179265"
                           y3="6.37924"
                           yFract="0.75583412"
                           z3="8.4575"
                           zFract="0.38062556"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36923"
                           xFract="0.7546481"
                           y3="4.2217"
                           yFract="0.50020142"
                           z3="8.46737"
                           zFract="0.38106976"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.43701"
                           xFract="0.99964573"
                           y3="2.09263"
                           yFract="0.24794194"
                           z3="4.2046"
                           zFract="0.18922592"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42804"
                           xFract="0.99858294"
                           y3="2.11715"
                           yFract="0.25084716"
                           z3="8.51012"
                           zFract="0.3829937"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11333"
                           xFract="0.25039455"
                           y3="6.33885"
                           yFract="0.75104858"
                           z3="6.35275"
                           zFract="0.28590234"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22288"
                           xFract="0.50034123"
                           y3="6.33841"
                           yFract="0.75099645"
                           z3="4.24616"
                           zFract="0.19109631"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2135"
                           xFract="0.49922986"
                           y3="2.0879"
                           yFract="0.24738152"
                           z3="4.18518"
                           zFract="0.18835194"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3171"
                           xFract="0.74847156"
                           y3="0.00316"
                           yFract="0.00037441"
                           z3="8.46355"
                           zFract="0.38089784"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34177"
                           xFract="0.75139455"
                           y3="0.00419"
                           yFract="0.00049645"
                           z3="4.2620"
                           zFract="0.19180918"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09076"
                           xFract="0.24772038"
                           y3="4.19481"
                           yFract="0.4970154"
                           z3="4.22512"
                           zFract="0.19014941"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.43481"
                           xFract="0.99938507"
                           y3="6.33339"
                           yFract="0.75040166"
                           z3="4.23068"
                           zFract="0.19039964"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.32149"
                           xFract="0.74899171"
                           y3="2.12111"
                           yFract="0.25131635"
                           z3="6.36665"
                           zFract="0.2865279"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.07818"
                           xFract="0.24622986"
                           y3="4.22479"
                           yFract="0.50056754"
                           z3="8.42713"
                           zFract="0.37925878"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31499"
                           xFract="0.74822156"
                           y3="6.33303"
                           yFract="0.750359"
                           z3="6.36009"
                           zFract="0.28623267"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23485"
                           xFract="0.50175948"
                           y3="2.07353"
                           yFract="0.24567891"
                           z3="8.64057"
                           zFract="0.38886454"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32577"
                           xFract="0.74949882"
                           y3="4.21833"
                           yFract="0.49980213"
                           z3="4.22062"
                           zFract="0.18994689"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.12535"
                           xFract="0.25181872"
                           y3="0.00897"
                           yFract="0.0010628"
                           z3="8.69254"
                           zFract="0.39120342"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="8.43525"
                           xFract="0.9994372"
                           y3="6.33068"
                           yFract="0.75008057"
                           z3="8.47948"
                           zFract="0.38161476"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42606"
                           xFract="0.99834834"
                           y3="4.20042"
                           yFract="0.49768009"
                           z3="6.37851"
                           zFract="0.28706166"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13919"
                           xFract="0.25345853"
                           y3="2.03876"
                           yFract="0.24155924"
                           z3="6.40484"
                           zFract="0.28824662"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02751"
                           xFract="0.00325948"
                           y3="0.00908"
                           yFract="0.00107583"
                           z3="6.40872"
                           zFract="0.28842124"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.19879"
                           xFract="0.49748697"
                           y3="0.03222"
                           yFract="0.00381754"
                           z3="6.43104"
                           zFract="0.28942574"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23237"
                           xFract="0.50146564"
                           y3="4.17762"
                           yFract="0.49497867"
                           z3="6.33398"
                           zFract="0.28505761"/>
                     <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="0.01051"
                           xFract="0.00124526"
                           y3="2.1098"
                           yFract="0.2499763"
                           z3="6.42859"
                           zFract="0.28931548"/>
                     <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="2.11171"
                           xFract="0.25020261"
                           y3="8.32169"
                           yFract="0.98598223"
                           z3="6.18221"
                           zFract="0.27822727"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00333294"
                           y3="0.00235"
                           yFract="0.00027844"
                           z3="4.23028"
                           zFract="0.19038164"/>
                     <atom elementType="O"
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                           xFract="0.00022986"
                           y3="0.00505"
                           yFract="0.00059834"
                           z3="8.58034"
                           zFract="0.38615392"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24781161"
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                           yFract="0.24957464"
                           z3="4.23964"
                           zFract="0.19080288"/>
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                           xFract="0.24984716"
                           y3="2.13326"
                           yFract="0.25275592"
                           z3="8.5269"
                           zFract="0.38374887"/>
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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="0.50028673"
                           y3="2.11642"
                           yFract="0.25076066"
                           z3="6.25285"
                           zFract="0.28140639"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75087085"
                           y3="0.02149"
                           yFract="0.00254621"
                           z3="6.39131"
                           zFract="0.28763771"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49909597"
                           y3="8.42162"
                           yFract="0.99782227"
                           z3="4.22865"
                           zFract="0.19030828"/>
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                           xFract="0.49970972"
                           y3="8.42494"
                           yFract="0.99821564"
                           z3="8.56504"
                           zFract="0.38546535"/>
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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="6.33925"
                           xFract="0.75109597"
                           y3="2.0330"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.24645"
                           xFract="0.50313389"
                           y3="4.24239"
                           yFract="0.50265284"
                           z3="9.5783"
                           zFract="0.43106661"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11535"
                           xFract="0.25063389"
                           y3="8.41967"
                           yFract="0.99759123"
                           z3="4.18172"
                           zFract="0.18819622"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24603"
                           xFract="0.50308412"
                           y3="6.44311"
                           yFract="0.76340166"
                           z3="8.45666"
                           zFract="0.38058776"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.43286"
                           xFract="0.7621872"
                           y3="4.22542"
                           yFract="0.50064218"
                           z3="8.46166"
                           zFract="0.38081278"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.43649"
                           xFract="0.99958412"
                           y3="2.09329"
                           yFract="0.24802014"
                           z3="4.20615"
                           zFract="0.18929568"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="8.42806"
                           xFract="0.99858531"
                           y3="2.11393"
                           yFract="0.25046564"
                           z3="8.51423"
                           zFract="0.38317867"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11186"
                           xFract="0.25022038"
                           y3="6.34276"
                           yFract="0.75151185"
                           z3="6.35153"
                           zFract="0.28584743"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2249"
                           xFract="0.50058057"
                           y3="6.33976"
                           yFract="0.7511564"
                           z3="4.24619"
                           zFract="0.19109766"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21394"
                           xFract="0.49928199"
                           y3="2.08683"
                           yFract="0.24725474"
                           z3="4.18187"
                           zFract="0.18820297"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.31943"
                           xFract="0.74874763"
                           y3="0.00349"
                           yFract="0.00041351"
                           z3="8.46166"
                           zFract="0.38081278"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34184"
                           xFract="0.75140284"
                           y3="0.00291"
                           yFract="0.00034479"
                           z3="4.2610"
                           zFract="0.19176418"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08942"
                           xFract="0.24756161"
                           y3="4.19519"
                           yFract="0.49706043"
                           z3="4.21993"
                           zFract="0.18991584"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.43301"
                           xFract="0.9991718"
                           y3="6.33302"
                           yFract="0.75035782"
                           z3="4.23121"
                           zFract="0.19042349"/>
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                           x3="6.32542"
                           xFract="0.74945735"
                           y3="2.1181"
                           yFract="0.25095972"
                           z3="6.36367"
                           zFract="0.28639379"/>
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                           x3="2.01789"
                           xFract="0.23908649"
                           y3="4.22529"
                           yFract="0.50062678"
                           z3="8.40316"
                           zFract="0.37818002"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="6.31453"
                           xFract="0.74816706"
                           y3="6.33601"
                           yFract="0.75071209"
                           z3="6.3628"
                           zFract="0.28635464"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="4.23269"
                           xFract="0.50150355"
                           y3="2.01104"
                           yFract="0.23827488"
                           z3="8.63159"
                           zFract="0.3884604"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3269"
                           xFract="0.7496327"
                           y3="4.21977"
                           yFract="0.49997275"
                           z3="4.2185"
                           zFract="0.18985149"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.12501"
                           xFract="0.25177844"
                           y3="0.0112"
                           yFract="0.00132701"
                           z3="8.6944"
                           zFract="0.39128713"/>
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                           id="a32"
                           x3="8.4373"
                           xFract="0.99968009"
                           y3="6.33642"
                           yFract="0.75076066"
                           z3="8.4778"
                           zFract="0.38153915"/>
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                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99809479"
                           y3="4.20167"
                           yFract="0.4978282"
                           z3="6.37282"
                           zFract="0.28680558"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25286374"
                           y3="2.03346"
                           yFract="0.24093128"
                           z3="6.40108"
                           zFract="0.28807741"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="0.00833"
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                           yFract="0.00335427"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a36 a50" 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>
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                  <atomArray>
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                           x3="4.24913"
                           xFract="0.50345142"
                           y3="4.24326"
                           yFract="0.50275592"
                           z3="9.58642"
                           zFract="0.43143204"/>
                     <atom elementType="Ni"
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                           x3="2.11516"
                           xFract="0.25061137"
                           y3="8.41974"
                           yFract="0.99759953"
                           z3="4.18105"
                           zFract="0.18816607"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24634"
                           xFract="0.50312085"
                           y3="6.44312"
                           yFract="0.76340284"
                           z3="8.45594"
                           zFract="0.38055536"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.43566"
                           xFract="0.76251896"
                           y3="4.22666"
                           yFract="0.5007891"
                           z3="8.46004"
                           zFract="0.38073987"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.4365"
                           xFract="0.99958531"
                           y3="2.09345"
                           yFract="0.2480391"
                           z3="4.20653"
                           zFract="0.18931278"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42907"
                           xFract="0.99870498"
                           y3="2.11113"
                           yFract="0.25013389"
                           z3="8.51605"
                           zFract="0.38326058"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11338"
                           xFract="0.25040047"
                           y3="6.34033"
                           yFract="0.75122393"
                           z3="6.35261"
                           zFract="0.28589604"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22514"
                           xFract="0.500609"
                           y3="6.34124"
                           yFract="0.75133175"
                           z3="4.24533"
                           zFract="0.19105896"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21386"
                           xFract="0.49927251"
                           y3="2.08554"
                           yFract="0.2471019"
                           z3="4.18214"
                           zFract="0.18821512"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32312"
                           xFract="0.74918483"
                           y3="0.00381"
                           yFract="0.00045142"
                           z3="8.46135"
                           zFract="0.38079883"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34177"
                           xFract="0.75139455"
                           y3="0.00274"
                           yFract="0.00032464"
                           z3="4.26059"
                           zFract="0.19174572"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08828"
                           xFract="0.24742654"
                           y3="4.19518"
                           yFract="0.49705924"
                           z3="4.21928"
                           zFract="0.18988659"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.43269"
                           xFract="0.99913389"
                           y3="6.33287"
                           yFract="0.75034005"
                           z3="4.23105"
                           zFract="0.19041629"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.32511"
                           xFract="0.74942062"
                           y3="2.11837"
                           yFract="0.25099171"
                           z3="6.36385"
                           zFract="0.28640189"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.01558"
                           xFract="0.2388128"
                           y3="4.2255"
                           yFract="0.50065166"
                           z3="8.40073"
                           zFract="0.37807066"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3138"
                           xFract="0.74808057"
                           y3="6.33564"
                           yFract="0.75066825"
                           z3="6.36345"
                           zFract="0.28638389"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23052"
                           xFract="0.50124645"
                           y3="2.00506"
                           yFract="0.23756635"
                           z3="8.62885"
                           zFract="0.38833708"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32809"
                           xFract="0.7497737"
                           y3="4.22014"
                           yFract="0.50001659"
                           z3="4.21754"
                           zFract="0.18980828"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.12302"
                           xFract="0.25154265"
                           y3="0.01224"
                           yFract="0.00145024"
                           z3="8.69523"
                           zFract="0.39132448"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="8.43873"
                           xFract="0.99984953"
                           y3="6.34086"
                           yFract="0.75128673"
                           z3="8.47791"
                           zFract="0.3815441"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42311"
                           xFract="0.99799882"
                           y3="4.20195"
                           yFract="0.49786137"
                           z3="6.36818"
                           zFract="0.28659676"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13439"
                           xFract="0.25288981"
                           y3="2.03328"
                           yFract="0.24090995"
                           z3="6.4011"
                           zFract="0.28807831"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02912"
                           xFract="0.00345024"
                           y3="0.00847"
                           yFract="0.00100355"
                           z3="6.41002"
                           zFract="0.28847975"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.19723"
                           xFract="0.49730213"
                           y3="0.02858"
                           yFract="0.00338626"
                           z3="6.42454"
                           zFract="0.28913321"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23688"
                           xFract="0.5020"
                           y3="4.18287"
                           yFract="0.49560071"
                           z3="6.25946"
                           zFract="0.28170387"/>
                     <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="0.01063"
                           xFract="0.00125948"
                           y3="2.11522"
                           yFract="0.25061848"
                           z3="6.42499"
                           zFract="0.28915347"/>
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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="2.11402"
                           xFract="0.2504763"
                           y3="8.32722"
                           yFract="0.98663744"
                           z3="6.18606"
                           zFract="0.27840054"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00244076"
                           y3="0.00187"
                           yFract="0.00022156"
                           z3="4.23066"
                           zFract="0.19039874"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00553"
                           xFract="-0.00065521"
                           y3="0.00236"
                           yFract="0.00027962"
                           z3="8.58007"
                           zFract="0.38614176"/>
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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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                           xFract="0.24802962"
                           y3="2.10768"
                           yFract="0.24972512"
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                           zFract="0.19087894"/>
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                           xFract="0.25056161"
                           y3="2.15206"
                           yFract="0.25498341"
                           z3="8.53213"
                           zFract="0.38398425"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a65" 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="4.27323"
                           xFract="0.50630687"
                           y3="4.25108"
                           yFract="0.50368246"
                           z3="9.65944"
                           zFract="0.43471827"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11343"
                           xFract="0.2504064"
                           y3="8.42034"
                           yFract="0.99767062"
                           z3="4.17494"
                           zFract="0.18789109"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24912"
                           xFract="0.50345024"
                           y3="6.44323"
                           yFract="0.76341588"
                           z3="8.44946"
                           zFract="0.38026373"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.46094"
                           xFract="0.76551422"
                           y3="4.23774"
                           yFract="0.5021019"
                           z3="8.44542"
                           zFract="0.38008191"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.43664"
                           xFract="0.9996019"
                           y3="2.09495"
                           yFract="0.24821682"
                           z3="4.21002"
                           zFract="0.18946985"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.4382"
                           xFract="0.99978673"
                           y3="2.08599"
                           yFract="0.24715521"
                           z3="8.53247"
                           zFract="0.38399955"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12706"
                           xFract="0.25202133"
                           y3="6.31844"
                           yFract="0.74863033"
                           z3="6.36232"
                           zFract="0.28633303"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22731"
                           xFract="0.50086611"
                           y3="6.35455"
                           yFract="0.75290877"
                           z3="4.23763"
                           zFract="0.19071242"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21318"
                           xFract="0.49919194"
                           y3="2.07389"
                           yFract="0.24572156"
                           z3="4.18464"
                           zFract="0.18832763"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3563"
                           xFract="0.75311611"
                           y3="0.00666"
                           yFract="0.0007891"
                           z3="8.45856"
                           zFract="0.38067327"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34109"
                           xFract="0.75131398"
                           y3="0.00122"
                           yFract="0.00014455"
                           z3="4.25683"
                           zFract="0.19157651"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.0780"
                           xFract="0.24620853"
                           y3="4.19503"
                           yFract="0.49704147"
                           z3="4.21339"
                           zFract="0.18962151"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.42985"
                           xFract="0.99879739"
                           y3="6.3315"
                           yFract="0.75017773"
                           z3="4.22958"
                           zFract="0.19035014"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.32229"
                           xFract="0.74908649"
                           y3="2.12084"
                           yFract="0.25128436"
                           z3="6.36547"
                           zFract="0.2864748"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="1.9948"
                           xFract="0.23635071"
                           y3="4.22747"
                           yFract="0.50088507"
                           z3="8.37881"
                           zFract="0.37708416"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30722"
                           xFract="0.74730095"
                           y3="6.33229"
                           yFract="0.75027133"
                           z3="6.36926"
                           zFract="0.28664536"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21097"
                           xFract="0.49893009"
                           y3="1.95127"
                           yFract="0.23119313"
                           z3="8.60421"
                           zFract="0.38722817"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33875"
                           xFract="0.75103673"
                           y3="4.22353"
                           yFract="0.50041825"
                           z3="4.20888"
                           zFract="0.18941854"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10506"
                           xFract="0.24941469"
                           y3="0.02165"
                           yFract="0.00256517"
                           z3="8.70264"
                           zFract="0.39165797"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01158"
                           xFract="0.00137204"
                           y3="6.38079"
                           yFract="0.75601777"
                           z3="8.47893"
                           zFract="0.38159001"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.4159"
                           xFract="0.99714455"
                           y3="4.20445"
                           yFract="0.49815758"
                           z3="6.32644"
                           zFract="0.28471827"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13632"
                           xFract="0.25311848"
                           y3="2.03159"
                           yFract="0.24070972"
                           z3="6.40126"
                           zFract="0.28808551"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.03267"
                           xFract="0.00387085"
                           y3="0.00965"
                           yFract="0.00114336"
                           z3="6.41168"
                           zFract="0.28855446"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.19371"
                           xFract="0.49688507"
                           y3="0.03099"
                           yFract="0.0036718"
                           z3="6.38784"
                           zFract="0.28748155"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23994"
                           xFract="0.50236256"
                           y3="4.19379"
                           yFract="0.49689455"
                           z3="6.20591"
                           zFract="0.27929388"/>
                     <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="0.00724"
                           xFract="0.00085782"
                           y3="2.1281"
                           yFract="0.25214455"
                           z3="6.41742"
                           zFract="0.28881278"/>
                     <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="2.12012"
                           xFract="0.25119905"
                           y3="8.33981"
                           yFract="0.98812915"
                           z3="6.19577"
                           zFract="0.27883753"/>
                     <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="0.0054"
                           xFract="0.00063981"
                           y3="-0.00074"
                           yFract="-0.00008768"
                           z3="4.23703"
                           zFract="0.19068542"/>
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                           id="a48"
                           x3="-0.02397"
                           xFract="-0.00284005"
                           y3="0.00117"
                           yFract="0.00013863"
                           z3="8.57787"
                           zFract="0.38604275"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2484846"
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                           yFract="0.24991588"
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
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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="0.50526066"
                           y3="4.24821"
                           yFract="0.50334242"
                           z3="9.63268"
                           zFract="0.43351395"/>
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                           xFract="0.25048104"
                           y3="8.42012"
                           yFract="0.99764455"
                           z3="4.17718"
                           zFract="0.1879919"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2481"
                           xFract="0.50332938"
                           y3="6.44319"
                           yFract="0.76341114"
                           z3="8.45184"
                           zFract="0.38037084"/>
                     <atom elementType="Ni"
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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="6.45168"
                           xFract="0.76441706"
                           y3="4.23368"
                           yFract="0.50162085"
                           z3="8.45077"
                           zFract="0.38032268"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.43659"
                           xFract="0.99959597"
                           y3="2.0944"
                           yFract="0.24815166"
                           z3="4.20874"
                           zFract="0.18941224"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43486"
                           xFract="0.999391"
                           y3="2.0952"
                           yFract="0.24824645"
                           z3="8.52645"
                           zFract="0.38372862"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12205"
                           xFract="0.25142773"
                           y3="6.32646"
                           yFract="0.74958057"
                           z3="6.35876"
                           zFract="0.28617282"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22651"
                           xFract="0.50077133"
                           y3="6.34967"
                           yFract="0.75233057"
                           z3="4.24045"
                           zFract="0.19083933"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21343"
                           xFract="0.49922156"
                           y3="2.07816"
                           yFract="0.24622749"
                           z3="4.18373"
                           zFract="0.18828668"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34414"
                           xFract="0.75167536"
                           y3="0.00562"
                           yFract="0.00066588"
                           z3="8.45958"
                           zFract="0.38071917"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34134"
                           xFract="0.7513436"
                           y3="0.00178"
                           yFract="0.0002109"
                           z3="4.2582"
                           zFract="0.19163816"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08177"
                           xFract="0.24665521"
                           y3="4.19508"
                           yFract="0.49704739"
                           z3="4.21555"
                           zFract="0.18971872"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.43089"
                           xFract="0.99892062"
                           y3="6.3320"
                           yFract="0.75023697"
                           z3="4.23012"
                           zFract="0.19037444"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.32332"
                           xFract="0.74920853"
                           y3="2.11994"
                           yFract="0.25117773"
                           z3="6.36488"
                           zFract="0.28644824"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.00242"
                           xFract="0.23725355"
                           y3="4.22675"
                           yFract="0.50079976"
                           z3="8.38684"
                           zFract="0.37744554"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30963"
                           xFract="0.74758649"
                           y3="6.33351"
                           yFract="0.75041588"
                           z3="6.36713"
                           zFract="0.2865495"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="4.21813"
                           xFract="0.49977844"
                           y3="1.97098"
                           yFract="0.23352844"
                           z3="8.61324"
                           zFract="0.38763456"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33484"
                           xFract="0.75057346"
                           y3="4.22229"
                           yFract="0.50027133"
                           z3="4.21205"
                           zFract="0.18956121"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11164"
                           xFract="0.25019431"
                           y3="0.0182"
                           yFract="0.0021564"
                           z3="8.69993"
                           zFract="0.391536"/>
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                           id="a32"
                           x3="0.00687"
                           xFract="0.00081398"
                           y3="6.36616"
                           yFract="0.75428436"
                           z3="8.47856"
                           zFract="0.38157336"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99745735"
                           y3="4.20353"
                           yFract="0.49804858"
                           z3="6.34173"
                           zFract="0.28540639"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.13561"
                           xFract="0.25303436"
                           y3="2.03221"
                           yFract="0.24078318"
                           z3="6.4012"
                           zFract="0.28808281"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.00371682"
                           y3="0.00922"
                           yFract="0.00109242"
                           z3="6.41107"
                           zFract="0.288527"/>
                     <atom elementType="Zn"
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                           x3="4.1950"
                           xFract="0.49703791"
                           y3="0.03011"
                           yFract="0.00356754"
                           z3="6.40129"
                           zFract="0.28808686"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50222986"
                           y3="4.18979"
                           yFract="0.49642062"
                           z3="6.22553"
                           zFract="0.28017687"/>
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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="0.00100592"
                           y3="2.12338"
                           yFract="0.25158531"
                           z3="6.42019"
                           zFract="0.28893744"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.11788"
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                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a59" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a65" 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="4.27322"
                           xFract="0.50630569"
                           y3="4.25053"
                           yFract="0.5036173"
                           z3="9.67408"
                           zFract="0.43537714"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11259"
                           xFract="0.25030687"
                           y3="8.42002"
                           yFract="0.9976327"
                           z3="4.17692"
                           zFract="0.1879802"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24817"
                           xFract="0.50333768"
                           y3="6.43515"
                           yFract="0.76245853"
                           z3="8.45105"
                           zFract="0.38033528"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.45052"
                           xFract="0.76427962"
                           y3="4.23632"
                           yFract="0.50193365"
                           z3="8.44861"
                           zFract="0.38022547"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.43697"
                           xFract="0.999641"
                           y3="2.09392"
                           yFract="0.24809479"
                           z3="4.20973"
                           zFract="0.1894568"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.4368"
                           xFract="0.99962085"
                           y3="2.09122"
                           yFract="0.24777488"
                           z3="8.52993"
                           zFract="0.38388524"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12266"
                           xFract="0.2515"
                           y3="6.32288"
                           yFract="0.7491564"
                           z3="6.36069"
                           zFract="0.28625968"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22626"
                           xFract="0.50074171"
                           y3="6.35252"
                           yFract="0.75266825"
                           z3="4.23671"
                           zFract="0.19067102"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21262"
                           xFract="0.49912559"
                           y3="2.07603"
                           yFract="0.24597512"
                           z3="4.18413"
                           zFract="0.18830468"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35123"
                           xFract="0.7525154"
                           y3="0.00643"
                           yFract="0.00076185"
                           z3="8.45958"
                           zFract="0.38071917"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34198"
                           xFract="0.75141943"
                           y3="0.00151"
                           yFract="0.00017891"
                           z3="4.25774"
                           zFract="0.19161746"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.07999"
                           xFract="0.24644431"
                           y3="4.19495"
                           yFract="0.49703199"
                           z3="4.21325"
                           zFract="0.18961521"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.43065"
                           xFract="0.99889218"
                           y3="6.33236"
                           yFract="0.75027962"
                           z3="4.23007"
                           zFract="0.19037219"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.32204"
                           xFract="0.74905687"
                           y3="2.12097"
                           yFract="0.25129976"
                           z3="6.36735"
                           zFract="0.28655941"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.00538"
                           xFract="0.23760427"
                           y3="4.22712"
                           yFract="0.5008436"
                           z3="8.38547"
                           zFract="0.37738389"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30784"
                           xFract="0.74737441"
                           y3="6.33259"
                           yFract="0.75030687"
                           z3="6.36943"
                           zFract="0.28665302"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21256"
                           xFract="0.49911848"
                           y3="1.96578"
                           yFract="0.23291232"
                           z3="8.60769"
                           zFract="0.38738479"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33717"
                           xFract="0.75084953"
                           y3="4.22315"
                           yFract="0.50037322"
                           z3="4.2090"
                           zFract="0.18942394"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10782"
                           xFract="0.24974171"
                           y3="0.0206"
                           yFract="0.00244076"
                           z3="8.70187"
                           zFract="0.39162331"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01096"
                           xFract="0.00129858"
                           y3="6.37486"
                           yFract="0.75531517"
                           z3="8.4796"
                           zFract="0.38162016"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41645"
                           xFract="0.99720972"
                           y3="4.20428"
                           yFract="0.49813744"
                           z3="6.33101"
                           zFract="0.28492394"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1360"
                           xFract="0.25308057"
                           y3="2.03246"
                           yFract="0.2408128"
                           z3="6.40195"
                           zFract="0.28811656"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.03277"
                           xFract="0.0038827"
                           y3="0.00986"
                           yFract="0.00116825"
                           z3="6.40969"
                           zFract="0.2884649"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.19473"
                           xFract="0.49700592"
                           y3="0.03062"
                           yFract="0.00362796"
                           z3="6.3919"
                           zFract="0.28766427"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2396"
                           xFract="0.50232227"
                           y3="4.19125"
                           yFract="0.4965936"
                           z3="6.21524"
                           zFract="0.27971377"/>
                     <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="0.00738"
                           xFract="0.00087441"
                           y3="2.12627"
                           yFract="0.25192773"
                           z3="6.41892"
                           zFract="0.28888029"/>
                     <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="2.11896"
                           xFract="0.25106161"
                           y3="8.33718"
                           yFract="0.98781754"
                           z3="6.19541"
                           zFract="0.27882133"/>
                     <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="0.00677"
                           xFract="0.00080213"
                           y3="-0.00046"
                           yFract="-0.0000545"
                           z3="4.23699"
                           zFract="0.19068362"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02154"
                           xFract="-0.00255213"
                           y3="0.00268"
                           yFract="0.00031754"
                           z3="8.57863"
                           zFract="0.38607696"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24840521"
                           y3="2.10804"
                           yFract="0.24976777"
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                           zFract="0.19084383"/>
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                           xFract="0.24999408"
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                           yFract="0.25510545"
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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="0.25279858"
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                           zFract="0.28250675"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.0000"
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                           xFract="0.50366351"
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                           yFract="0.99716588"
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                           yFract="0.2500"
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                           xFract="0.75040758"
                           y3="2.04284"
                           yFract="0.24204265"
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                           xFract="0.74964692"
                           y3="2.13066"
                           yFract="0.25244787"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.01479621"
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                           yFract="0.74774526"
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                           zFract="0.28556571"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13546"
                           xFract="0.25301659"
                           y3="4.28983"
                           yFract="0.5082737"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.99965521"
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                           x3="2.1100"
                           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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.13">
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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="0.50667536"
                           y3="4.25152"
                           yFract="0.5037346"
                           z3="9.68587"
                           zFract="0.43590774"/>
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                           xFract="0.25016469"
                           y3="8.41983"
                           yFract="0.99761019"
                           z3="4.17763"
                           zFract="0.18801215"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24804"
                           xFract="0.50332227"
                           y3="6.42846"
                           yFract="0.76166588"
                           z3="8.45125"
                           zFract="0.38034428"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.76381635"
                           y3="4.23724"
                           yFract="0.50204265"
                           z3="8.44893"
                           zFract="0.38023987"/>
                     <atom elementType="Ni"
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                           xFract="0.99968365"
                           y3="2.09323"
                           yFract="0.24801303"
                           z3="4.21019"
                           zFract="0.1894775"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="8.43711"
                           xFract="0.99965758"
                           y3="2.09157"
                           yFract="0.24781635"
                           z3="8.53071"
                           zFract="0.38392034"/>
                     <atom elementType="Ni"
                           id="a10"
                           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="2.1213"
                           xFract="0.25133886"
                           y3="6.32287"
                           yFract="0.74915521"
                           z3="6.36099"
                           zFract="0.28627318"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22566"
                           xFract="0.50067062"
                           y3="6.35312"
                           yFract="0.75273934"
                           z3="4.23423"
                           zFract="0.19055941"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21188"
                           xFract="0.49903791"
                           y3="2.07587"
                           yFract="0.24595616"
                           z3="4.18398"
                           zFract="0.18829793"/>
                     <atom elementType="Mg"
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                           x3="6.35259"
                           xFract="0.75267654"
                           y3="0.00676"
                           yFract="0.00080095"
                           z3="8.46008"
                           zFract="0.38074167"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34272"
                           xFract="0.75150711"
                           y3="0.00148"
                           yFract="0.00017536"
                           z3="4.25792"
                           zFract="0.19162556"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.07999"
                           xFract="0.24644431"
                           y3="4.19484"
                           yFract="0.49701896"
                           z3="4.21178"
                           zFract="0.18954905"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
                           x3="8.43083"
                           xFract="0.99891351"
                           y3="6.33292"
                           yFract="0.75034597"
                           z3="4.23026"
                           zFract="0.19038074"/>
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                           x3="6.32129"
                           xFract="0.74896801"
                           y3="2.12153"
                           yFract="0.25136611"
                           z3="6.3696"
                           zFract="0.28666067"/>
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                           x3="2.01047"
                           xFract="0.23820735"
                           y3="4.22716"
                           yFract="0.50084834"
                           z3="8.38715"
                           zFract="0.3774595"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30711"
                           xFract="0.74728791"
                           y3="6.33229"
                           yFract="0.75027133"
                           z3="6.37094"
                           zFract="0.28672097"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           id="a27"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="4.21017"
                           xFract="0.49883531"
                           y3="1.96821"
                           yFract="0.23320024"
                           z3="8.60604"
                           zFract="0.38731053"/>
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                           x3="6.33774"
                           xFract="0.75091706"
                           y3="4.2235"
                           yFract="0.50041469"
                           z3="4.20728"
                           zFract="0.18934653"/>
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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="2.10711"
                           xFract="0.24965758"
                           y3="0.02147"
                           yFract="0.00254384"
                           z3="8.70261"
                           zFract="0.39165662"/>
                     <atom elementType="Zn"
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                           x3="0.01296"
                           xFract="0.00153555"
                           y3="6.37688"
                           yFract="0.7555545"
                           z3="8.48052"
                           zFract="0.38166157"/>
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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="0.99710427"
                           y3="4.20457"
                           yFract="0.4981718"
                           z3="6.32724"
                           zFract="0.28475428"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25306872"
                           y3="2.03299"
                           yFract="0.24087559"
                           z3="6.40257"
                           zFract="0.28814446"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
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                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
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                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
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                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a77" 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="4.30234"
                           xFract="0.50975592"
                           y3="4.25981"
                           yFract="0.50471682"
                           z3="9.78434"
                           zFract="0.44033933"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10139"
                           xFract="0.24897986"
                           y3="8.41824"
                           yFract="0.9974218"
                           z3="4.18356"
                           zFract="0.18827903"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24698"
                           xFract="0.50319668"
                           y3="6.37258"
                           yFract="0.75504502"
                           z3="8.45294"
                           zFract="0.38042034"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.41402"
                           xFract="0.75995498"
                           y3="4.24489"
                           yFract="0.50294905"
                           z3="8.45154"
                           zFract="0.38035734"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00028"
                           xFract="0.00003318"
                           y3="2.08754"
                           yFract="0.24733886"
                           z3="4.21403"
                           zFract="0.18965032"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.4397"
                           xFract="0.99996445"
                           y3="2.09453"
                           yFract="0.24816706"
                           z3="8.53726"
                           zFract="0.38421512"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.10989"
                           xFract="0.24998697"
                           y3="6.32285"
                           yFract="0.74915284"
                           z3="6.36344"
                           zFract="0.28638344"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22059"
                           xFract="0.50006991"
                           y3="6.35816"
                           yFract="0.75333649"
                           z3="4.21345"
                           zFract="0.18962421"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20568"
                           xFract="0.49830332"
                           y3="2.07462"
                           yFract="0.24580806"
                           z3="4.18271"
                           zFract="0.18824077"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.36393"
                           xFract="0.75402014"
                           y3="0.00944"
                           yFract="0.00111848"
                           z3="8.4642"
                           zFract="0.38092709"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34886"
                           xFract="0.7522346"
                           y3="0.00125"
                           yFract="0.0001481"
                           z3="4.2594"
                           zFract="0.19169217"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.07993"
                           xFract="0.2464372"
                           y3="4.19394"
                           yFract="0.49691232"
                           z3="4.19955"
                           zFract="0.18899865"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.4323"
                           xFract="0.99908768"
                           y3="6.33767"
                           yFract="0.75090877"
                           z3="4.23184"
                           zFract="0.19045185"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31506"
                           xFract="0.74822986"
                           y3="2.1262"
                           yFract="0.25191943"
                           z3="6.3884"
                           zFract="0.28750675"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.05298"
                           xFract="0.24324408"
                           y3="4.22747"
                           yFract="0.50088507"
                           z3="8.40113"
                           zFract="0.37808866"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30101"
                           xFract="0.74656517"
                           y3="6.32974"
                           yFract="0.74996919"
                           z3="6.38353"
                           zFract="0.28728758"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19023"
                           xFract="0.49647275"
                           y3="1.98853"
                           yFract="0.23560782"
                           z3="8.59221"
                           zFract="0.38668812"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.34244"
                           xFract="0.75147393"
                           y3="4.22644"
                           yFract="0.50076303"
                           z3="4.19289"
                           zFract="0.18869892"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10112"
                           xFract="0.24894787"
                           y3="0.02876"
                           yFract="0.00340758"
                           z3="8.70879"
                           zFract="0.39193474"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.02966"
                           xFract="0.00351422"
                           y3="6.39376"
                           yFract="0.7575545"
                           z3="8.4882"
                           zFract="0.3820072"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.40817"
                           xFract="0.99622867"
                           y3="4.20702"
                           yFract="0.49846209"
                           z3="6.29575"
                           zFract="0.28333708"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13507"
                           xFract="0.25297038"
                           y3="2.03739"
                           yFract="0.24139692"
                           z3="6.40776"
                           zFract="0.28837804"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.04019"
                           xFract="0.00476185"
                           y3="0.01452"
                           yFract="0.00172038"
                           z3="6.39414"
                           zFract="0.28776508"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.1980"
                           xFract="0.49739336"
                           y3="0.03016"
                           yFract="0.00357346"
                           z3="6.36246"
                           zFract="0.28633933"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.24236"
                           xFract="0.50264929"
                           y3="4.18897"
                           yFract="0.49632346"
                           z3="6.18584"
                           zFract="0.27839064"/>
                     <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="0.00169"
                           xFract="0.00020024"
                           y3="2.13389"
                           yFract="0.25283057"
                           z3="6.41786"
                           zFract="0.28883258"/>
                     <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="2.11967"
                           xFract="0.25114573"
                           y3="8.33796"
                           yFract="0.98790995"
                           z3="6.21168"
                           zFract="0.27955356"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00121919"
                           y3="-0.00296"
                           yFract="-0.00035071"
                           z3="4.24868"
                           zFract="0.19120972"/>
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                           id="a48"
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                           xFract="-0.0039763"
                           y3="0.0156"
                           yFract="0.00184834"
                           z3="8.58136"
                           zFract="0.38619982"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24848578"
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                           yFract="0.24857464"
                           z3="4.2356"
                           zFract="0.19062106"/>
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                           xFract="0.24731043"
                           y3="2.12057"
                           yFract="0.25125237"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.50005687"
                           y3="2.14566"
                           yFract="0.25422512"
                           z3="6.27387"
                           zFract="0.28235239"/>
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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="0.74970735"
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                           yFract="0.00402488"
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                           zFract="0.28771647"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50251303"
                           y3="8.42825"
                           yFract="0.99860782"
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                           xFract="0.50673578"
                           y3="8.39172"
                           yFract="0.99427962"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
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                           xFract="0.74945616"
                           y3="2.06647"
                           yFract="0.24484242"
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                           x3="6.33419"
                           xFract="0.75049645"
                           y3="2.12263"
                           yFract="0.25149645"
                           z3="8.50303"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           x3="4.30293"
                           xFract="0.50982583"
                           y3="4.25887"
                           yFract="0.50460545"
                           z3="9.81041"
                           zFract="0.4415126"/>
                     <atom elementType="Ni"
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                           x3="2.10327"
                           xFract="0.24920261"
                           y3="8.41944"
                           yFract="0.99756398"
                           z3="4.18786"
                           zFract="0.18847255"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.25513"
                           xFract="0.50416232"
                           y3="6.38752"
                           yFract="0.75681517"
                           z3="8.45951"
                           zFract="0.38071602"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.41897"
                           xFract="0.76054147"
                           y3="4.24414"
                           yFract="0.50286019"
                           z3="8.46908"
                           zFract="0.38114671"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0001"
                           xFract="-0.00001185"
                           y3="2.08964"
                           yFract="0.24758768"
                           z3="4.21291"
                           zFract="0.18959991"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42899"
                           xFract="0.9986955"
                           y3="2.11723"
                           yFract="0.25085664"
                           z3="8.52595"
                           zFract="0.38370612"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11652"
                           xFract="0.25077251"
                           y3="6.3298"
                           yFract="0.7499763"
                           z3="6.35766"
                           zFract="0.28612331"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21839"
                           xFract="0.49980924"
                           y3="6.34915"
                           yFract="0.75226896"
                           z3="4.21476"
                           zFract="0.18968317"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20358"
                           xFract="0.4980545"
                           y3="2.08209"
                           yFract="0.24669313"
                           z3="4.17636"
                           zFract="0.187955"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33929"
                           xFract="0.75110071"
                           y3="0.00552"
                           yFract="0.00065403"
                           z3="8.46831"
                           zFract="0.38111206"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34757"
                           xFract="0.75208175"
                           y3="0.00194"
                           yFract="0.00022986"
                           z3="4.26218"
                           zFract="0.19181728"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08637"
                           xFract="0.24720024"
                           y3="4.19372"
                           yFract="0.49688626"
                           z3="4.19763"
                           zFract="0.18891224"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.4326"
                           xFract="0.99912322"
                           y3="6.33679"
                           yFract="0.7508045"
                           z3="4.23275"
                           zFract="0.1904928"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31736"
                           xFract="0.74850237"
                           y3="2.12493"
                           yFract="0.25176896"
                           z3="6.39252"
                           zFract="0.28769217"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.05039"
                           xFract="0.2429372"
                           y3="4.22654"
                           yFract="0.50077488"
                           z3="8.40643"
                           zFract="0.37832718"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30327"
                           xFract="0.74683294"
                           y3="6.33265"
                           yFract="0.75031398"
                           z3="6.3883"
                           zFract="0.28750225"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19806"
                           xFract="0.49740047"
                           y3="1.99723"
                           yFract="0.23663863"
                           z3="8.60324"
                           zFract="0.38718452"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33688"
                           xFract="0.75081517"
                           y3="4.22632"
                           yFract="0.50074882"
                           z3="4.19262"
                           zFract="0.18868677"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.11732"
                           xFract="0.2508673"
                           y3="0.02403"
                           yFract="0.00284716"
                           z3="8.70503"
                           zFract="0.39176553"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.02336"
                           xFract="0.00276777"
                           y3="6.36934"
                           yFract="0.75466114"
                           z3="8.49145"
                           zFract="0.38215347"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41226"
                           xFract="0.99671327"
                           y3="4.20635"
                           yFract="0.4983827"
                           z3="6.31809"
                           zFract="0.28434248"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12864"
                           xFract="0.25220853"
                           y3="2.04064"
                           yFract="0.24178199"
                           z3="6.40524"
                           zFract="0.28826463"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.03762"
                           xFract="0.00445735"
                           y3="0.01697"
                           yFract="0.00201066"
                           z3="6.39347"
                           zFract="0.28773492"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20123"
                           xFract="0.49777607"
                           y3="0.02356"
                           yFract="0.00279147"
                           z3="6.38608"
                           zFract="0.28740234"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23975"
                           xFract="0.50234005"
                           y3="4.18864"
                           yFract="0.49628436"
                           z3="6.17948"
                           zFract="0.27810441"/>
                     <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="-0.00009"
                           xFract="-0.00001066"
                           y3="2.1286"
                           yFract="0.25220379"
                           z3="6.42151"
                           zFract="0.28899685"/>
                     <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="2.11581"
                           xFract="0.25068839"
                           y3="8.33828"
                           yFract="0.98794787"
                           z3="6.21022"
                           zFract="0.27948785"/>
                     <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="-0.0009064"
                           y3="-0.00254"
                           yFract="-0.00030095"
                           z3="4.24689"
                           zFract="0.19112916"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02311"
                           xFract="-0.00273815"
                           y3="0.02371"
                           yFract="0.00280924"
                           z3="8.58286"
                           zFract="0.38626733"/>
                     <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="2.09279"
                           xFract="0.2479609"
                           y3="2.08882"
                           yFract="0.24749052"
                           z3="4.23431"
                           zFract="0.19056301"/>
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                           x3="2.08529"
                           xFract="0.24707227"
                           y3="2.11354"
                           yFract="0.25041943"
                           z3="8.53049"
                           zFract="0.38391044"/>
                     <atom elementType="O"
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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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                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.30349"
                           xFract="0.50989218"
                           y3="4.25925"
                           yFract="0.50465047"
                           z3="9.83359"
                           zFract="0.44255581"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1057"
                           xFract="0.24949052"
                           y3="8.42092"
                           yFract="0.99773934"
                           z3="4.19017"
                           zFract="0.18857651"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.26078"
                           xFract="0.50483175"
                           y3="6.3845"
                           yFract="0.75645735"
                           z3="8.4651"
                           zFract="0.3809676"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.41658"
                           xFract="0.76025829"
                           y3="4.24573"
                           yFract="0.50304858"
                           z3="8.48036"
                           zFract="0.38165437"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00083"
                           xFract="-0.00009834"
                           y3="2.0932"
                           yFract="0.24800948"
                           z3="4.21139"
                           zFract="0.1895315"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42342"
                           xFract="0.99803555"
                           y3="2.12469"
                           yFract="0.25174052"
                           z3="8.52001"
                           zFract="0.38343879"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11901"
                           xFract="0.25106754"
                           y3="6.33032"
                           yFract="0.75003791"
                           z3="6.35697"
                           zFract="0.28609226"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21825"
                           xFract="0.49979265"
                           y3="6.34646"
                           yFract="0.75195024"
                           z3="4.21546"
                           zFract="0.18971467"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20205"
                           xFract="0.49787322"
                           y3="2.08342"
                           yFract="0.24685071"
                           z3="4.17503"
                           zFract="0.18789514"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33351"
                           xFract="0.75041588"
                           y3="0.00218"
                           yFract="0.00025829"
                           z3="8.47123"
                           zFract="0.38124347"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34531"
                           xFract="0.75181398"
                           y3="0.0016"
                           yFract="0.00018957"
                           z3="4.26271"
                           zFract="0.19184113"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.0861"
                           xFract="0.24716825"
                           y3="4.19314"
                           yFract="0.49681754"
                           z3="4.19735"
                           zFract="0.18889964"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.43169"
                           xFract="0.9990154"
                           y3="6.33467"
                           yFract="0.75055332"
                           z3="4.23378"
                           zFract="0.19053915"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31568"
                           xFract="0.74830332"
                           y3="2.12719"
                           yFract="0.25203673"
                           z3="6.39474"
                           zFract="0.28779208"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.05538"
                           xFract="0.24352844"
                           y3="4.22542"
                           yFract="0.50064218"
                           z3="8.41168"
                           zFract="0.37856346"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30488"
                           xFract="0.7470237"
                           y3="6.3327"
                           yFract="0.75031991"
                           z3="6.39325"
                           zFract="0.28772502"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19971"
                           xFract="0.49759597"
                           y3="2.00378"
                           yFract="0.23741469"
                           z3="8.60854"
                           zFract="0.38742304"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33629"
                           xFract="0.75074526"
                           y3="4.22736"
                           yFract="0.50087204"
                           z3="4.19288"
                           zFract="0.18869847"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.12492"
                           xFract="0.25176777"
                           y3="0.02107"
                           yFract="0.00249645"
                           z3="8.70159"
                           zFract="0.39161071"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.02005"
                           xFract="0.00237559"
                           y3="6.3622"
                           yFract="0.75381517"
                           z3="8.49303"
                           zFract="0.38222457"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41465"
                           xFract="0.99699645"
                           y3="4.20838"
                           yFract="0.49862322"
                           z3="6.32541"
                           zFract="0.28467192"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12719"
                           xFract="0.25203673"
                           y3="2.04331"
                           yFract="0.24209834"
                           z3="6.40395"
                           zFract="0.28820657"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.03715"
                           xFract="0.00440166"
                           y3="0.01725"
                           yFract="0.00204384"
                           z3="6.3972"
                           zFract="0.28790279"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20075"
                           xFract="0.49771919"
                           y3="0.0216"
                           yFract="0.00255924"
                           z3="6.39427"
                           zFract="0.28777093"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23917"
                           xFract="0.50227133"
                           y3="4.18932"
                           yFract="0.49636493"
                           z3="6.18003"
                           zFract="0.27812916"/>
                     <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="-0.00408"
                           xFract="-0.00048341"
                           y3="2.12844"
                           yFract="0.25218483"
                           z3="6.4227"
                           zFract="0.28905041"/>
                     <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="2.11577"
                           xFract="0.25068365"
                           y3="8.3425"
                           yFract="0.98844787"
                           z3="6.20931"
                           zFract="0.27944689"/>
                     <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="-0.00862"
                           xFract="-0.00102133"
                           y3="-0.00207"
                           yFract="-0.00024526"
                           z3="4.24541"
                           zFract="0.19106256"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02026"
                           xFract="-0.00240047"
                           y3="0.03001"
                           yFract="0.00355569"
                           z3="8.58252"
                           zFract="0.38625203"/>
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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="0.24755687"
                           y3="2.08263"
                           yFract="0.24675711"
                           z3="4.23238"
                           zFract="0.19047615"/>
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                           xFract="0.24668128"
                           y3="2.10814"
                           yFract="0.24977962"
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                           zFract="0.38388029"/>
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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="0.50009242"
                           y3="2.15145"
                           yFract="0.25491114"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75085071"
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                     <bond atomRefs2="a36 a50" order="S"/>
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                     <bond atomRefs2="a36 a43" 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>
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               </molecule>
               <molecule id="calculation.position.21">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.50993957"
                           y3="4.25926"
                           yFract="0.50465166"
                           z3="9.83039"
                           zFract="0.44241179"/>
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                           xFract="0.24939692"
                           y3="8.42053"
                           yFract="0.99769313"
                           z3="4.18986"
                           zFract="0.18856256"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.25958"
                           xFract="0.50468957"
                           y3="6.3850"
                           yFract="0.75651659"
                           z3="8.4639"
                           zFract="0.38091359"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.41686"
                           xFract="0.76029147"
                           y3="4.2454"
                           yFract="0.50300948"
                           z3="8.47813"
                           zFract="0.38155401"/>
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                           id="a7"
                           x3="-0.00059"
                           xFract="-0.00006991"
                           y3="2.09219"
                           yFract="0.24788981"
                           z3="4.21184"
                           zFract="0.18955176"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42449"
                           xFract="0.99816232"
                           y3="2.12383"
                           yFract="0.25163863"
                           z3="8.52124"
                           zFract="0.38349415"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11842"
                           xFract="0.25099763"
                           y3="6.33054"
                           yFract="0.75006398"
                           z3="6.35692"
                           zFract="0.28609001"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21807"
                           xFract="0.49977133"
                           y3="6.34685"
                           yFract="0.75199645"
                           z3="4.21491"
                           zFract="0.18968992"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20224"
                           xFract="0.49789573"
                           y3="2.08341"
                           yFract="0.24684953"
                           z3="4.17505"
                           zFract="0.18789604"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33409"
                           xFract="0.7504846"
                           y3="0.00297"
                           yFract="0.0003519"
                           z3="8.4707"
                           zFract="0.38121962"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34601"
                           xFract="0.75189692"
                           y3="0.00173"
                           yFract="0.00020498"
                           z3="4.26274"
                           zFract="0.19184248"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08651"
                           xFract="0.24721682"
                           y3="4.19327"
                           yFract="0.49683294"
                           z3="4.19708"
                           zFract="0.18888749"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.4320"
                           xFract="0.99905213"
                           y3="6.33532"
                           yFract="0.75063033"
                           z3="4.23357"
                           zFract="0.1905297"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31615"
                           xFract="0.748359"
                           y3="2.12658"
                           yFract="0.25196445"
                           z3="6.39471"
                           zFract="0.28779073"/>
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                           x3="2.05469"
                           xFract="0.24344668"
                           y3="4.22569"
                           yFract="0.50067417"
                           z3="8.41076"
                           zFract="0.37852205"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="6.30442"
                           xFract="0.74696919"
                           y3="6.33279"
                           yFract="0.75033057"
                           z3="6.39235"
                           zFract="0.28768452"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="4.19925"
                           xFract="0.49754147"
                           y3="2.00279"
                           yFract="0.23729739"
                           z3="8.60734"
                           zFract="0.38736904"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33626"
                           xFract="0.75074171"
                           y3="4.22712"
                           yFract="0.5008436"
                           z3="4.1925"
                           zFract="0.18868137"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.12349"
                           xFract="0.25159834"
                           y3="0.02181"
                           yFract="0.00258412"
                           z3="8.70249"
                           zFract="0.39165122"/>
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                           id="a32"
                           x3="0.02099"
                           xFract="0.00248697"
                           y3="6.36329"
                           yFract="0.75394431"
                           z3="8.49291"
                           zFract="0.38221917"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99692417"
                           y3="4.20782"
                           yFract="0.49855687"
                           z3="6.32386"
                           zFract="0.28460216"/>
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                           id="a35"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.25204384"
                           y3="2.04281"
                           yFract="0.2420391"
                           z3="6.40429"
                           zFract="0.28822187"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00441825"
                           y3="0.01738"
                           yFract="0.00205924"
                           z3="6.39583"
                           zFract="0.28784113"/>
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                           x3="4.20112"
                           xFract="0.49776303"
                           y3="0.0218"
                           yFract="0.00258294"
                           z3="6.39265"
                           zFract="0.28769802"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.23925"
                           xFract="0.50228081"
                           y3="4.18907"
                           yFract="0.49633531"
                           z3="6.17901"
                           zFract="0.27808326"/>
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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="-0.00314"
                           xFract="-0.00037204"
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                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a18 a62" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a65" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a68" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a22 a59" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.3035"
                           xFract="0.50989336"
                           y3="4.25978"
                           yFract="0.50471327"
                           z3="9.89011"
                           zFract="0.44509946"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11281"
                           xFract="0.25033294"
                           y3="8.42402"
                           yFract="0.99810664"
                           z3="4.19023"
                           zFract="0.18857921"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.26897"
                           xFract="0.50580213"
                           y3="6.38084"
                           yFract="0.7560237"
                           z3="8.4747"
                           zFract="0.38139964"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.41634"
                           xFract="0.76022986"
                           y3="4.24795"
                           yFract="0.50331161"
                           z3="8.49573"
                           zFract="0.38234608"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00334"
                           xFract="-0.00039573"
                           y3="2.10239"
                           yFract="0.24909834"
                           z3="4.2071"
                           zFract="0.18933843"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.41713"
                           xFract="0.99729028"
                           y3="2.1237"
                           yFract="0.25162322"
                           z3="8.5110"
                           zFract="0.3830333"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12295"
                           xFract="0.25153436"
                           y3="6.32687"
                           yFract="0.74962915"
                           z3="6.3597"
                           zFract="0.28621512"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22142"
                           xFract="0.50016825"
                           y3="6.34495"
                           yFract="0.75177133"
                           z3="4.22313"
                           zFract="0.19005986"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20164"
                           xFract="0.49782464"
                           y3="2.08145"
                           yFract="0.2466173"
                           z3="4.17761"
                           zFract="0.18801125"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33574"
                           xFract="0.75068009"
                           y3="-0.00416"
                           yFract="-0.00049289"
                           z3="8.47412"
                           zFract="0.38137354"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33898"
                           xFract="0.75106398"
                           y3="-0.00003"
                           yFract="-0.00000355"
                           z3="4.26125"
                           zFract="0.19177543"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08051"
                           xFract="0.24650592"
                           y3="4.19214"
                           yFract="0.49669905"
                           z3="4.20247"
                           zFract="0.18913006"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.42867"
                           xFract="0.99865758"
                           y3="6.32854"
                           yFract="0.74982701"
                           z3="4.23519"
                           zFract="0.19060261"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31118"
                           xFract="0.74777014"
                           y3="2.13317"
                           yFract="0.25274526"
                           z3="6.39108"
                           zFract="0.28762736"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.0584"
                           xFract="0.24388626"
                           y3="4.22296"
                           yFract="0.50035071"
                           z3="8.41878"
                           zFract="0.37888299"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30944"
                           xFract="0.74756398"
                           y3="6.33122"
                           yFract="0.75014455"
                           z3="6.39818"
                           zFract="0.28794689"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20365"
                           xFract="0.4980628"
                           y3="2.00812"
                           yFract="0.23792891"
                           z3="8.61867"
                           zFract="0.38787894"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33781"
                           xFract="0.75092536"
                           y3="4.22964"
                           yFract="0.50114218"
                           z3="4.19894"
                           zFract="0.1889712"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.13297"
                           xFract="0.25272156"
                           y3="0.01484"
                           yFract="0.00175829"
                           z3="8.69305"
                           zFract="0.39122637"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0113"
                           xFract="0.00133886"
                           y3="6.35894"
                           yFract="0.75342891"
                           z3="8.49184"
                           zFract="0.38217102"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42012"
                           xFract="0.99764455"
                           y3="4.21357"
                           yFract="0.49923815"
                           z3="6.33597"
                           zFract="0.28514716"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12879"
                           xFract="0.2522263"
                           y3="2.04615"
                           yFract="0.24243483"
                           z3="6.40138"
                           zFract="0.28809091"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.03665"
                           xFract="0.00434242"
                           y3="0.0145"
                           yFract="0.00171801"
                           z3="6.41189"
                           zFract="0.28856391"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.19545"
                           xFract="0.49709123"
                           y3="0.02208"
                           yFract="0.00261611"
                           z3="6.4038"
                           zFract="0.28819982"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23915"
                           xFract="0.50226896"
                           y3="4.19149"
                           yFract="0.49662204"
                           z3="6.1955"
                           zFract="0.27882538"/>
                     <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="-0.01195"
                           xFract="-0.00141588"
                           y3="2.13047"
                           yFract="0.25242536"
                           z3="6.42322"
                           zFract="0.28907381"/>
                     <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="2.11831"
                           xFract="0.2509846"
                           y3="8.3532"
                           yFract="0.98971564"
                           z3="6.20254"
                           zFract="0.27914221"/>
                     <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="-0.00884"
                           xFract="-0.00104739"
                           y3="-0.00042"
                           yFract="-0.00004976"
                           z3="4.23956"
                           zFract="0.19079928"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01837"
                           xFract="-0.00217654"
                           y3="0.03567"
                           yFract="0.0042263"
                           z3="8.57949"
                           zFract="0.38611566"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24695616"
                           y3="2.07743"
                           yFract="0.246141"
                           z3="4.23002"
                           zFract="0.19036994"/>
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                           xFract="0.24663981"
                           y3="2.10909"
                           yFract="0.24989218"
                           z3="8.5304"
                           zFract="0.38390639"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50025"
                           y3="2.13939"
                           yFract="0.25348223"
                           z3="6.27145"
                           zFract="0.28224347"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75084597"
                           y3="0.00737"
                           yFract="0.00087322"
                           z3="6.38479"
                           zFract="0.28734428"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50229384"
                           y3="8.4237"
                           yFract="0.99806872"
                           z3="4.25227"
                           zFract="0.19137129"/>
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                           xFract="0.50312678"
                           y3="8.38986"
                           yFract="0.99405924"
                           z3="8.51803"
                           zFract="0.38334968"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.33305"
                           xFract="0.75036137"
                           y3="2.10041"
                           yFract="0.24886374"
                           z3="4.29504"
                           zFract="0.19329613"/>
                     <atom elementType="O"
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                           x3="6.32521"
                           xFract="0.74943246"
                           y3="2.13826"
                           yFract="0.25334834"
                           z3="8.49911"
                           zFract="0.3824982"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.06939"
                           xFract="0.00822156"
                           y3="6.3149"
                           yFract="0.7482109"
                           z3="6.34871"
                           zFract="0.28572052"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.14936"
                           xFract="0.25466351"
                           y3="4.2660"
                           yFract="0.50545024"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.24">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.509891"
                           y3="4.25981"
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                           yFract="0.75598697"
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                           yFract="0.2491872"
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                           xFract="0.0000"
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                           z3="8.51025"
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                           y3="6.3266"
                           yFract="0.74959716"
                           z3="6.3599"
                           zFract="0.28622412"/>
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                           y3="6.34481"
                           yFract="0.75175474"
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                           zFract="0.19008686"/>
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                           y3="4.19205"
                           yFract="0.49668839"
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="6.3300"
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                           y3="6.32805"
                           yFract="0.74976896"
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                           zFract="0.19060801"/>
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                           yFract="0.25280213"
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                           y3="2.1100"
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                           yFract="0.75013033"
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                           yFract="0.0000"
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                           y3="0.0000"
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                           y3="2.00851"
                           yFract="0.23797512"
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                           zFract="0.38791674"/>
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                           xFract="0.75093957"
                           y3="4.22982"
                           yFract="0.50116351"
                           z3="4.19941"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.01433"
                           yFract="0.00169787"
                           z3="8.69235"
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                           xFract="0.00125355"
                           y3="6.35862"
                           yFract="0.753391"
                           z3="8.49176"
                           zFract="0.38216742"/>
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                           xFract="0.0000"
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                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
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                     <bond atomRefs2="a37 a60" order="S"/>
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                     <bond atomRefs2="a38 a48" order="S"/>
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                     <bond atomRefs2="a39 a53" order="S"/>
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                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
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                     <bond atomRefs2="a41 a77" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.29661"
                           xFract="0.50907701"
                           y3="4.25869"
                           yFract="0.50458412"
                           z3="9.9243"
                           zFract="0.44663816"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10996"
                           xFract="0.24999526"
                           y3="8.42258"
                           yFract="0.99793602"
                           z3="4.18607"
                           zFract="0.18839199"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27048"
                           xFract="0.50598104"
                           y3="6.3777"
                           yFract="0.75565166"
                           z3="8.48326"
                           zFract="0.38178488"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.41703"
                           xFract="0.76031161"
                           y3="4.24514"
                           yFract="0.50297867"
                           z3="8.50776"
                           zFract="0.38288749"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00367"
                           xFract="-0.00043483"
                           y3="2.10238"
                           yFract="0.24909716"
                           z3="4.20648"
                           zFract="0.18931053"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.41894"
                           xFract="0.99750474"
                           y3="2.1162"
                           yFract="0.2507346"
                           z3="8.50494"
                           zFract="0.38276058"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11946"
                           xFract="0.25112085"
                           y3="6.33107"
                           yFract="0.75012678"
                           z3="6.3648"
                           zFract="0.28644464"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22274"
                           xFract="0.50032464"
                           y3="6.34176"
                           yFract="0.75139336"
                           z3="4.22992"
                           zFract="0.19036544"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2007"
                           xFract="0.49771327"
                           y3="2.08312"
                           yFract="0.24681517"
                           z3="4.18205"
                           zFract="0.18821107"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34066"
                           xFract="0.75126303"
                           y3="-0.00657"
                           yFract="-0.00077844"
                           z3="8.47395"
                           zFract="0.38136589"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34065"
                           xFract="0.75126185"
                           y3="-0.00233"
                           yFract="-0.00027607"
                           z3="4.26055"
                           zFract="0.19174392"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08251"
                           xFract="0.24674289"
                           y3="4.19242"
                           yFract="0.49673223"
                           z3="4.20812"
                           zFract="0.18938434"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.42799"
                           xFract="0.99857701"
                           y3="6.32793"
                           yFract="0.74975474"
                           z3="4.23525"
                           zFract="0.19060531"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30903"
                           xFract="0.7475154"
                           y3="2.13811"
                           yFract="0.25333057"
                           z3="6.38836"
                           zFract="0.28750495"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.06066"
                           xFract="0.24415403"
                           y3="4.22003"
                           yFract="0.50000355"
                           z3="8.4357"
                           zFract="0.37964446"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31301"
                           xFract="0.74798697"
                           y3="6.33108"
                           yFract="0.75012796"
                           z3="6.39838"
                           zFract="0.2879559"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20352"
                           xFract="0.49804739"
                           y3="2.01236"
                           yFract="0.23843128"
                           z3="8.63025"
                           zFract="0.38840009"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33798"
                           xFract="0.7509455"
                           y3="4.2334"
                           yFract="0.50158768"
                           z3="4.20641"
                           zFract="0.18930738"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.13192"
                           xFract="0.25259716"
                           y3="0.01211"
                           yFract="0.00143483"
                           z3="8.68445"
                           zFract="0.39083933"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00731"
                           xFract="0.00086611"
                           y3="6.36198"
                           yFract="0.7537891"
                           z3="8.48932"
                           zFract="0.38205761"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42505"
                           xFract="0.99822867"
                           y3="4.21559"
                           yFract="0.49947749"
                           z3="6.34134"
                           zFract="0.28538884"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12843"
                           xFract="0.25218365"
                           y3="2.04721"
                           yFract="0.24256043"
                           z3="6.40307"
                           zFract="0.28816697"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.04102"
                           xFract="0.00486019"
                           y3="0.01307"
                           yFract="0.00154858"
                           z3="6.41794"
                           zFract="0.28883618"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.18973"
                           xFract="0.49641351"
                           y3="0.02344"
                           yFract="0.00277725"
                           z3="6.40222"
                           zFract="0.28812871"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23956"
                           xFract="0.50231754"
                           y3="4.18836"
                           yFract="0.49625118"
                           z3="6.20619"
                           zFract="0.27930648"/>
                     <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="-0.01875"
                           xFract="-0.00222156"
                           y3="2.13265"
                           yFract="0.25268365"
                           z3="6.42206"
                           zFract="0.2890216"/>
                     <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="2.11558"
                           xFract="0.25066114"
                           y3="8.35972"
                           yFract="0.99048815"
                           z3="6.19275"
                           zFract="0.27870162"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="-0.0107"
                           xFract="-0.00126777"
                           y3="0.00109"
                           yFract="0.00012915"
                           z3="4.23578"
                           zFract="0.19062916"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01966"
                           xFract="-0.00232938"
                           y3="0.0338"
                           yFract="0.00400474"
                           z3="8.5777"
                           zFract="0.3860351"/>
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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="0.24693365"
                           y3="2.07869"
                           yFract="0.24629028"
                           z3="4.22934"
                           zFract="0.19033933"/>
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                           xFract="0.24691943"
                           y3="2.11195"
                           yFract="0.25023104"
                           z3="8.53146"
                           zFract="0.3839541"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.22663"
                           xFract="0.50078555"
                           y3="2.13799"
                           yFract="0.25331635"
                           z3="6.27363"
                           zFract="0.28234158"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75058175"
                           y3="-0.00092"
                           yFract="-0.000109"
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                           zFract="0.28763591"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.29251"
                           xFract="0.50859123"
                           y3="4.25803"
                           yFract="0.50450592"
                           z3="9.9421"
                           zFract="0.44743924"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10792"
                           xFract="0.24975355"
                           y3="8.42157"
                           yFract="0.99781635"
                           z3="4.18356"
                           zFract="0.18827903"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27097"
                           xFract="0.5060391"
                           y3="6.37602"
                           yFract="0.75545261"
                           z3="8.48789"
                           zFract="0.38199325"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.41746"
                           xFract="0.76036256"
                           y3="4.24335"
                           yFract="0.50276659"
                           z3="8.51418"
                           zFract="0.38317642"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00375"
                           xFract="-0.00044431"
                           y3="2.10193"
                           yFract="0.24904384"
                           z3="4.20632"
                           zFract="0.18930333"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42034"
                           xFract="0.99767062"
                           y3="2.11172"
                           yFract="0.25020379"
                           z3="8.50177"
                           zFract="0.38261791"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11717"
                           xFract="0.25084953"
                           y3="6.33375"
                           yFract="0.75044431"
                           z3="6.36773"
                           zFract="0.28657651"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22339"
                           xFract="0.50040166"
                           y3="6.33994"
                           yFract="0.75117773"
                           z3="4.23362"
                           zFract="0.19053195"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20016"
                           xFract="0.49764929"
                           y3="2.08421"
                           yFract="0.24694431"
                           z3="4.1846"
                           zFract="0.18832583"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34352"
                           xFract="0.7516019"
                           y3="-0.00769"
                           yFract="-0.00091114"
                           z3="8.47369"
                           zFract="0.38135419"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34196"
                           xFract="0.75141706"
                           y3="-0.00363"
                           yFract="-0.00043009"
                           z3="4.26019"
                           zFract="0.19172772"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08397"
                           xFract="0.24691588"
                           y3="4.19264"
                           yFract="0.49675829"
                           z3="4.21126"
                           zFract="0.18952565"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.42773"
                           xFract="0.99854621"
                           y3="6.32786"
                           yFract="0.74974645"
                           z3="4.23521"
                           zFract="0.19060351"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30797"
                           xFract="0.74738981"
                           y3="2.14077"
                           yFract="0.25364573"
                           z3="6.3869"
                           zFract="0.28743924"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.06184"
                           xFract="0.24429384"
                           y3="4.21839"
                           yFract="0.49980924"
                           z3="8.44547"
                           zFract="0.38008416"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31492"
                           xFract="0.74821327"
                           y3="6.33107"
                           yFract="0.75012678"
                           z3="6.39825"
                           zFract="0.28795005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20324"
                           xFract="0.49801422"
                           y3="2.01467"
                           yFract="0.23870498"
                           z3="8.63668"
                           zFract="0.38868947"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33802"
                           xFract="0.75095024"
                           y3="4.23553"
                           yFract="0.50184005"
                           z3="4.21059"
                           zFract="0.1894955"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.13088"
                           xFract="0.25247393"
                           y3="0.01079"
                           yFract="0.00127844"
                           z3="8.67972"
                           zFract="0.39062646"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00535"
                           xFract="0.00063389"
                           y3="6.36398"
                           yFract="0.75402607"
                           z3="8.48787"
                           zFract="0.38199235"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42774"
                           xFract="0.99854739"
                           y3="4.21655"
                           yFract="0.49959123"
                           z3="6.34401"
                           zFract="0.285509"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12815"
                           xFract="0.25215047"
                           y3="2.04769"
                           yFract="0.2426173"
                           z3="6.40421"
                           zFract="0.28821827"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.04367"
                           xFract="0.00517417"
                           y3="0.01234"
                           yFract="0.00146209"
                           z3="6.42085"
                           zFract="0.28896715"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.18657"
                           xFract="0.4960391"
                           y3="0.02424"
                           yFract="0.00287204"
                           z3="6.40079"
                           zFract="0.28806436"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2398"
                           xFract="0.50234597"
                           y3="4.18638"
                           yFract="0.49601659"
                           z3="6.21184"
                           zFract="0.27956076"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.02243"
                           xFract="-0.00265758"
                           y3="2.13386"
                           yFract="0.25282701"
                           z3="6.42133"
                           zFract="0.28898875"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11383"
                           xFract="0.25045379"
                           y3="8.3631"
                           yFract="0.99088863"
                           z3="6.18722"
                           zFract="0.27845275"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.01179"
                           xFract="-0.00139692"
                           y3="0.00191"
                           yFract="0.0002263"
                           z3="4.23381"
                           zFract="0.1905405"/>
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                           x3="-0.02053"
                           xFract="-0.00243246"
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                           yFract="0.00383649"
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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>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
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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="0.508359"
                           y3="4.2578"
                           yFract="0.50447867"
                           z3="9.95879"
                           zFract="0.44819037"/>
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                           xFract="0.2495782"
                           y3="8.42099"
                           yFract="0.99774763"
                           z3="4.18129"
                           zFract="0.18817687"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2716"
                           xFract="0.50611374"
                           y3="6.37679"
                           yFract="0.75554384"
                           z3="8.49072"
                           zFract="0.38212061"/>
                     <atom elementType="Ni"
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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="6.41752"
                           xFract="0.76036967"
                           y3="4.24245"
                           yFract="0.50265995"
                           z3="8.5183"
                           zFract="0.38336184"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00352"
                           xFract="-0.00041706"
                           y3="2.10132"
                           yFract="0.24897156"
                           z3="4.20698"
                           zFract="0.18933303"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="8.42122"
                           xFract="0.99777488"
                           y3="2.11038"
                           yFract="0.25004502"
                           z3="8.50103"
                           zFract="0.38258461"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1176"
                           xFract="0.25090047"
                           y3="6.33378"
                           yFract="0.75044787"
                           z3="6.36955"
                           zFract="0.28665842"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22311"
                           xFract="0.50036848"
                           y3="6.3387"
                           yFract="0.75103081"
                           z3="4.23551"
                           zFract="0.19061701"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19978"
                           xFract="0.49760427"
                           y3="2.0852"
                           yFract="0.24706161"
                           z3="4.18569"
                           zFract="0.18837489"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34328"
                           xFract="0.75157346"
                           y3="-0.00793"
                           yFract="-0.00093957"
                           z3="8.47395"
                           zFract="0.38136589"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34297"
                           xFract="0.75153673"
                           y3="-0.00388"
                           yFract="-0.00045972"
                           z3="4.26076"
                           zFract="0.19175338"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08465"
                           xFract="0.24699645"
                           y3="4.19289"
                           yFract="0.49678791"
                           z3="4.21319"
                           zFract="0.18961251"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.42823"
                           xFract="0.99860545"
                           y3="6.32789"
                           yFract="0.74975"
                           z3="4.23507"
                           zFract="0.19059721"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30791"
                           xFract="0.7473827"
                           y3="2.14132"
                           yFract="0.2537109"
                           z3="6.38739"
                           zFract="0.2874613"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.06205"
                           xFract="0.24431872"
                           y3="4.21781"
                           yFract="0.49974052"
                           z3="8.45054"
                           zFract="0.38031233"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31528"
                           xFract="0.74825592"
                           y3="6.33115"
                           yFract="0.75013626"
                           z3="6.39829"
                           zFract="0.28795185"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="4.20306"
                           xFract="0.49799289"
                           y3="2.01587"
                           yFract="0.23884716"
                           z3="8.64093"
                           zFract="0.38888074"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3378"
                           xFract="0.75092417"
                           y3="4.23669"
                           yFract="0.50197749"
                           z3="4.21253"
                           zFract="0.18958281"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="2.13018"
                           xFract="0.252391"
                           y3="0.01037"
                           yFract="0.00122867"
                           z3="8.67786"
                           zFract="0.39054275"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00417"
                           xFract="0.00049408"
                           y3="6.36432"
                           yFract="0.75406635"
                           z3="8.48795"
                           zFract="0.38199595"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99879147"
                           y3="4.21644"
                           yFract="0.4995782"
                           z3="6.34552"
                           zFract="0.28557696"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12811"
                           xFract="0.25214573"
                           y3="2.04895"
                           yFract="0.24276659"
                           z3="6.40524"
                           zFract="0.28826463"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00525711"
                           y3="0.01293"
                           yFract="0.00153199"
                           z3="6.42017"
                           zFract="0.28893654"/>
                     <atom elementType="Zn"
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                           xFract="0.49595261"
                           y3="0.02466"
                           yFract="0.0029218"
                           z3="6.39966"
                           zFract="0.2880135"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.23954"
                           xFract="0.50231517"
                           y3="4.18555"
                           yFract="0.49591825"
                           z3="6.21463"
                           zFract="0.27968632"/>
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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="-0.00286137"
                           y3="2.13371"
                           yFract="0.25280924"
                           z3="6.4207"
                           zFract="0.2889604"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1118"
                           xFract="0.25021327"
                           y3="8.3647"
                           yFract="0.9910782"
                           z3="6.18465"
                           zFract="0.27833708"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00149882"
                           y3="0.00179"
                           yFract="0.00021209"
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                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.28777"
                           xFract="0.50802962"
                           y3="4.25724"
                           yFract="0.50441232"
                           z3="9.96501"
                           zFract="0.4484703"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10548"
                           xFract="0.24946445"
                           y3="8.42074"
                           yFract="0.99771801"
                           z3="4.17929"
                           zFract="0.18808686"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27248"
                           xFract="0.50621801"
                           y3="6.37889"
                           yFract="0.75579265"
                           z3="8.49302"
                           zFract="0.38222412"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.41728"
                           xFract="0.76034123"
                           y3="4.24216"
                           yFract="0.50262559"
                           z3="8.52179"
                           zFract="0.3835189"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00314"
                           xFract="-0.00037204"
                           y3="2.10074"
                           yFract="0.24890284"
                           z3="4.20802"
                           zFract="0.18937984"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42182"
                           xFract="0.99784597"
                           y3="2.11053"
                           yFract="0.2500628"
                           z3="8.50154"
                           zFract="0.38260756"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11931"
                           xFract="0.25110308"
                           y3="6.33248"
                           yFract="0.75029384"
                           z3="6.37099"
                           zFract="0.28672322"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22246"
                           xFract="0.50029147"
                           y3="6.33783"
                           yFract="0.75092773"
                           z3="4.2365"
                           zFract="0.19066157"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19953"
                           xFract="0.49757464"
                           y3="2.0860"
                           yFract="0.2471564"
                           z3="4.18603"
                           zFract="0.18839019"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34151"
                           xFract="0.75136374"
                           y3="-0.00784"
                           yFract="-0.00092891"
                           z3="8.47471"
                           zFract="0.38140009"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34359"
                           xFract="0.75161019"
                           y3="-0.00362"
                           yFract="-0.00042891"
                           z3="4.26177"
                           zFract="0.19179883"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08479"
                           xFract="0.24701303"
                           y3="4.19313"
                           yFract="0.49681635"
                           z3="4.21456"
                           zFract="0.18967417"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.42906"
                           xFract="0.99870379"
                           y3="6.32791"
                           yFract="0.74975237"
                           z3="4.23498"
                           zFract="0.19059316"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30826"
                           xFract="0.74742417"
                           y3="2.14087"
                           yFract="0.25365758"
                           z3="6.38895"
                           zFract="0.2875315"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.06164"
                           xFract="0.24427014"
                           y3="4.21775"
                           yFract="0.49973341"
                           z3="8.45331"
                           zFract="0.38043699"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31491"
                           xFract="0.74821209"
                           y3="6.33119"
                           yFract="0.750141"
                           z3="6.39857"
                           zFract="0.28796445"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20304"
                           xFract="0.49799052"
                           y3="2.0165"
                           yFract="0.2389218"
                           z3="8.64439"
                           zFract="0.38903645"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33751"
                           xFract="0.75088981"
                           y3="4.23739"
                           yFract="0.50206043"
                           z3="4.21344"
                           zFract="0.18962376"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1297"
                           xFract="0.25233412"
                           y3="0.01027"
                           yFract="0.00121682"
                           z3="8.67736"
                           zFract="0.39052025"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00311"
                           xFract="0.00036848"
                           y3="6.36373"
                           yFract="0.75399645"
                           z3="8.48893"
                           zFract="0.38204005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43158"
                           xFract="0.99900237"
                           y3="4.2159"
                           yFract="0.49951422"
                           z3="6.34675"
                           zFract="0.28563231"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12833"
                           xFract="0.2521718"
                           y3="2.05064"
                           yFract="0.24296682"
                           z3="6.40624"
                           zFract="0.28830963"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.04401"
                           xFract="0.00521445"
                           y3="0.01415"
                           yFract="0.00167654"
                           z3="6.41774"
                           zFract="0.28882718"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.18623"
                           xFract="0.49599882"
                           y3="0.02501"
                           yFract="0.00296327"
                           z3="6.39881"
                           zFract="0.28797525"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23914"
                           xFract="0.50226777"
                           y3="4.18538"
                           yFract="0.4958981"
                           z3="6.21635"
                           zFract="0.27976373"/>
                     <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="-0.02497"
                           xFract="-0.00295853"
                           y3="2.13286"
                           yFract="0.25270853"
                           z3="6.42024"
                           zFract="0.28893969"/>
                     <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="2.10982"
                           xFract="0.24997867"
                           y3="8.36546"
                           yFract="0.99116825"
                           z3="6.18359"
                           zFract="0.27828938"/>
                     <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="-0.01338"
                           xFract="-0.00158531"
                           y3="0.00118"
                           yFract="0.00013981"
                           z3="4.23412"
                           zFract="0.19055446"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01973"
                           xFract="-0.00233768"
                           y3="0.02963"
                           yFract="0.00351066"
                           z3="8.57652"
                           zFract="0.385982"/>
                     <atom elementType="O"
                           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="2.08549"
                           xFract="0.24709597"
                           y3="2.08021"
                           yFract="0.24647038"
                           z3="4.22955"
                           zFract="0.19034878"/>
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                           xFract="0.24727725"
                           y3="2.11354"
                           yFract="0.25041943"
                           z3="8.53334"
                           zFract="0.3840387"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50130924"
                           y3="2.14012"
                           yFract="0.25356872"
                           z3="6.27651"
                           zFract="0.2824712"/>
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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="0.75057346"
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                           yFract="0.0000"
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                           xFract="0.50312915"
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                           yFract="0.99790166"
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                           xFract="0.50340995"
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                           yFract="0.99608531"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.74966943"
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                           yFract="0.24964929"
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                           xFract="0.74857701"
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                           yFract="0.2529609"
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                           xFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.00709834"
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                           yFract="0.74862796"
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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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                           x3="2.15995"
                           xFract="0.25591825"
                           y3="4.25554"
                           yFract="0.5042109"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           xFract="0.249859"
                           y3="6.3198"
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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.32">
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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="0.50700948"
                           y3="4.25554"
                           yFract="0.5042109"
                           z3="9.98605"
                           zFract="0.44941719"/>
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                           xFract="0.24909716"
                           y3="8.41989"
                           yFract="0.9976173"
                           z3="4.17299"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.27519"
                           xFract="0.5065391"
                           y3="6.38532"
                           yFract="0.7565545"
                           z3="8.50031"
                           zFract="0.38255221"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.76025592"
                           y3="4.2412"
                           yFract="0.50251185"
                           z3="8.53285"
                           zFract="0.38401665"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="-0.00023223"
                           y3="2.09891"
                           yFract="0.24868602"
                           z3="4.21124"
                           zFract="0.18952475"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="8.42372"
                           xFract="0.99807109"
                           y3="2.11078"
                           yFract="0.25009242"
                           z3="8.50297"
                           zFract="0.38267192"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12448"
                           xFract="0.25171564"
                           y3="6.3286"
                           yFract="0.74983412"
                           z3="6.37557"
                           zFract="0.28692934"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22046"
                           xFract="0.5000545"
                           y3="6.33505"
                           yFract="0.75059834"
                           z3="4.23975"
                           zFract="0.19080783"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19874"
                           xFract="0.49748104"
                           y3="2.08855"
                           yFract="0.24745853"
                           z3="4.1872"
                           zFract="0.18844284"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33617"
                           xFract="0.75073104"
                           y3="-0.00761"
                           yFract="-0.00090166"
                           z3="8.47703"
                           zFract="0.3815045"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3456"
                           xFract="0.75184834"
                           y3="-0.00286"
                           yFract="-0.00033886"
                           z3="4.26489"
                           zFract="0.19193924"/>
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                           id="a16"
                           x3="2.08531"
                           xFract="0.24707464"
                           y3="4.19388"
                           yFract="0.49690521"
                           z3="4.21891"
                           zFract="0.18986994"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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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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                           x3="8.4316"
                           xFract="0.99900474"
                           y3="6.32794"
                           yFract="0.74975592"
                           z3="4.23472"
                           zFract="0.19058146"/>
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                           x3="6.30932"
                           xFract="0.74754976"
                           y3="2.1396"
                           yFract="0.25350711"
                           z3="6.3937"
                           zFract="0.28774527"/>
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                           x3="2.06045"
                           xFract="0.24412915"
                           y3="4.2175"
                           yFract="0.49970379"
                           z3="8.46235"
                           zFract="0.38084383"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="6.31384"
                           xFract="0.74808531"
                           y3="6.33132"
                           yFract="0.7501564"
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                           zFract="0.2880018"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           id="a27"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="4.20294"
                           xFract="0.49797867"
                           y3="2.01856"
                           yFract="0.23916588"
                           z3="8.65539"
                           zFract="0.3895315"/>
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                           id="a29"
                           x3="6.33661"
                           xFract="0.75078318"
                           y3="4.23964"
                           yFract="0.50232701"
                           z3="4.21644"
                           zFract="0.18975878"/>
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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="2.12818"
                           xFract="0.25215403"
                           y3="0.00992"
                           yFract="0.00117536"
                           z3="8.67561"
                           zFract="0.39044149"/>
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                           x3="-0.00025"
                           xFract="-0.00002962"
                           y3="6.3620"
                           yFract="0.75379147"
                           z3="8.49186"
                           zFract="0.38217192"/>
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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="0.99966706"
                           y3="4.21426"
                           yFract="0.49931991"
                           z3="6.35064"
                           zFract="0.28580738"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25224882"
                           y3="2.05589"
                           yFract="0.24358886"
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                           zFract="0.28845275"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00509716"
                           y3="0.0179"
                           yFract="0.00212085"
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                     <bond atomRefs2="a22 a59" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
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                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
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                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
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                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
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                     <bond atomRefs2="a41 a53" order="S"/>
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                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.26661"
                           xFract="0.50552251"
                           y3="4.25404"
                           yFract="0.50403318"
                           z3="10.01098"
                           zFract="0.45053915"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10532"
                           xFract="0.2494455"
                           y3="8.42217"
                           yFract="0.99788744"
                           z3="4.17901"
                           zFract="0.18807426"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.28235"
                           xFract="0.50738744"
                           y3="6.38987"
                           yFract="0.7570936"
                           z3="8.51494"
                           zFract="0.38321062"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.41028"
                           xFract="0.75951185"
                           y3="4.24746"
                           yFract="0.50325355"
                           z3="8.54975"
                           zFract="0.38477723"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00268"
                           xFract="-0.00031754"
                           y3="2.09955"
                           yFract="0.24876185"
                           z3="4.21346"
                           zFract="0.18962466"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42436"
                           xFract="0.99814692"
                           y3="2.10893"
                           yFract="0.24987322"
                           z3="8.5125"
                           zFract="0.38310081"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12512"
                           xFract="0.25179147"
                           y3="6.33117"
                           yFract="0.75013863"
                           z3="6.38175"
                           zFract="0.28720747"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22198"
                           xFract="0.5002346"
                           y3="6.33841"
                           yFract="0.75099645"
                           z3="4.23852"
                           zFract="0.19075248"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20186"
                           xFract="0.49785071"
                           y3="2.08582"
                           yFract="0.24713507"
                           z3="4.18618"
                           zFract="0.18839694"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33513"
                           xFract="0.75060782"
                           y3="-0.00897"
                           yFract="-0.0010628"
                           z3="8.48615"
                           zFract="0.38191494"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34178"
                           xFract="0.75139573"
                           y3="-0.00293"
                           yFract="-0.00034716"
                           z3="4.26592"
                           zFract="0.1919856"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08364"
                           xFract="0.24687678"
                           y3="4.19365"
                           yFract="0.49687796"
                           z3="4.21847"
                           zFract="0.18985014"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.4309"
                           xFract="0.9989218"
                           y3="6.32754"
                           yFract="0.74970853"
                           z3="4.23847"
                           zFract="0.19075023"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30977"
                           xFract="0.74760308"
                           y3="2.13877"
                           yFract="0.25340877"
                           z3="6.40183"
                           zFract="0.28811116"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.06021"
                           xFract="0.24410071"
                           y3="4.21957"
                           yFract="0.49994905"
                           z3="8.47043"
                           zFract="0.38120747"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31327"
                           xFract="0.74801777"
                           y3="6.32721"
                           yFract="0.74966943"
                           z3="6.40305"
                           zFract="0.28816607"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20558"
                           xFract="0.49829147"
                           y3="2.01778"
                           yFract="0.23907346"
                           z3="8.66913"
                           zFract="0.39014986"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33767"
                           xFract="0.75090877"
                           y3="4.24051"
                           yFract="0.50243009"
                           z3="4.21783"
                           zFract="0.18982133"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.12596"
                           xFract="0.251891"
                           y3="0.00776"
                           yFract="0.00091943"
                           z3="8.67804"
                           zFract="0.39055086"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00831"
                           xFract="-0.0009846"
                           y3="6.36051"
                           yFract="0.75361493"
                           z3="8.49824"
                           zFract="0.38245905"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43589"
                           xFract="0.99951303"
                           y3="4.21614"
                           yFract="0.49954265"
                           z3="6.35862"
                           zFract="0.28616652"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13358"
                           xFract="0.25279384"
                           y3="2.05643"
                           yFract="0.24365284"
                           z3="6.41409"
                           zFract="0.28866292"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.03933"
                           xFract="0.00465995"
                           y3="0.01911"
                           yFract="0.00226422"
                           z3="6.40179"
                           zFract="0.28810936"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.18592"
                           xFract="0.49596209"
                           y3="0.02982"
                           yFract="0.00353318"
                           z3="6.39643"
                           zFract="0.28786814"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.24277"
                           xFract="0.50269787"
                           y3="4.18861"
                           yFract="0.49628081"
                           z3="6.23022"
                           zFract="0.28038794"/>
                     <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="-0.02714"
                           xFract="-0.00321564"
                           y3="2.13172"
                           yFract="0.25257346"
                           z3="6.41873"
                           zFract="0.28887174"/>
                     <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="2.10833"
                           xFract="0.24980213"
                           y3="8.3681"
                           yFract="0.99148104"
                           z3="6.18099"
                           zFract="0.27817237"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00175"
                           y3="-0.00195"
                           yFract="-0.00023104"
                           z3="4.23517"
                           zFract="0.19060171"/>
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                           xFract="-0.00137441"
                           y3="0.02558"
                           yFract="0.00303081"
                           z3="8.57557"
                           zFract="0.38593924"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24750711"
                           y3="2.08218"
                           yFract="0.24670379"
                           z3="4.2326"
                           zFract="0.19048605"/>
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                           xFract="0.24745379"
                           y3="2.10906"
                           yFract="0.24988863"
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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="0.5016173"
                           y3="2.14198"
                           yFract="0.2537891"
                           z3="6.28563"
                           zFract="0.28288164"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75103555"
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                           yFract="-0.00273815"
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                           zFract="0.28778488"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50283175"
                           y3="8.41834"
                           yFract="0.99743365"
                           z3="4.26448"
                           zFract="0.19192079"/>
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                           xFract="0.50332346"
                           y3="8.4062"
                           yFract="0.99599526"
                           z3="8.53369"
                           zFract="0.38405446"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
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                           xFract="0.74975711"
                           y3="2.09957"
                           yFract="0.24876422"
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                           zFract="0.19352295"/>
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                           x3="6.33072"
                           xFract="0.75008531"
                           y3="2.12251"
                           yFract="0.25148223"
                           z3="8.50517"
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                     <atom elementType="O"
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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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                           y3="4.24003"
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" 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.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.26082"
                           xFract="0.50483649"
                           y3="4.25326"
                           yFract="0.50394076"
                           z3="10.01323"
                           zFract="0.45064041"/>
                     <atom elementType="Ni"
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                           x3="2.10738"
                           xFract="0.24968957"
                           y3="8.42267"
                           yFract="0.99794668"
                           z3="4.18179"
                           zFract="0.18819937"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.28137"
                           xFract="0.50727133"
                           y3="6.38789"
                           yFract="0.756859"
                           z3="8.51914"
                           zFract="0.38339964"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.40916"
                           xFract="0.75937915"
                           y3="4.24905"
                           yFract="0.50344194"
                           z3="8.5578"
                           zFract="0.38513951"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00302"
                           xFract="-0.00035782"
                           y3="2.10034"
                           yFract="0.24885545"
                           z3="4.21404"
                           zFract="0.18965077"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42502"
                           xFract="0.99822512"
                           y3="2.10767"
                           yFract="0.24972393"
                           z3="8.51645"
                           zFract="0.38327858"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12458"
                           xFract="0.25172749"
                           y3="6.33237"
                           yFract="0.75028081"
                           z3="6.38456"
                           zFract="0.28733393"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22334"
                           xFract="0.50039573"
                           y3="6.34055"
                           yFract="0.75125"
                           z3="4.23735"
                           zFract="0.19069982"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20396"
                           xFract="0.49809953"
                           y3="2.0852"
                           yFract="0.24706161"
                           z3="4.18737"
                           zFract="0.1884505"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33846"
                           xFract="0.75100237"
                           y3="-0.00947"
                           yFract="-0.00112204"
                           z3="8.48925"
                           zFract="0.38205446"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3404"
                           xFract="0.75123223"
                           y3="-0.00374"
                           yFract="-0.00044313"
                           z3="4.26475"
                           zFract="0.19193294"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08581"
                           xFract="0.24713389"
                           y3="4.19357"
                           yFract="0.49686848"
                           z3="4.21829"
                           zFract="0.18984203"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.42959"
                           xFract="0.99876659"
                           y3="6.32769"
                           yFract="0.7497263"
                           z3="4.23999"
                           zFract="0.19081863"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31043"
                           xFract="0.74768128"
                           y3="2.13956"
                           yFract="0.25350237"
                           z3="6.4046"
                           zFract="0.28823582"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.06074"
                           xFract="0.24416351"
                           y3="4.21998"
                           yFract="0.49999763"
                           z3="8.47191"
                           zFract="0.38127408"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3128"
                           xFract="0.74796209"
                           y3="6.32641"
                           yFract="0.74957464"
                           z3="6.40443"
                           zFract="0.28822817"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20696"
                           xFract="0.49845498"
                           y3="2.01621"
                           yFract="0.23888744"
                           z3="8.67315"
                           zFract="0.39033078"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33887"
                           xFract="0.75105095"
                           y3="4.2398"
                           yFract="0.50234597"
                           z3="4.21814"
                           zFract="0.18983528"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1251"
                           xFract="0.2517891"
                           y3="0.00567"
                           yFract="0.0006718"
                           z3="8.68104"
                           zFract="0.39068587"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01035"
                           xFract="-0.0012263"
                           y3="6.36041"
                           yFract="0.75360308"
                           z3="8.50088"
                           zFract="0.38257786"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43258"
                           xFract="0.99912085"
                           y3="4.21559"
                           yFract="0.49947749"
                           z3="6.36317"
                           zFract="0.28637129"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13426"
                           xFract="0.25287441"
                           y3="2.05542"
                           yFract="0.24353318"
                           z3="6.41689"
                           zFract="0.28878893"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.03906"
                           xFract="0.00462796"
                           y3="0.01833"
                           yFract="0.0021718"
                           z3="6.40267"
                           zFract="0.28814896"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.18673"
                           xFract="0.49605806"
                           y3="0.02982"
                           yFract="0.00353318"
                           z3="6.40134"
                           zFract="0.28808911"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.24289"
                           xFract="0.50271209"
                           y3="4.19022"
                           yFract="0.49647156"
                           z3="6.23016"
                           zFract="0.28038524"/>
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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="-0.02517"
                           xFract="-0.00298223"
                           y3="2.13391"
                           yFract="0.25283294"
                           z3="6.4204"
                           zFract="0.28894689"/>
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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="2.11024"
                           xFract="0.25002844"
                           y3="8.36683"
                           yFract="0.99133057"
                           z3="6.18487"
                           zFract="0.27834698"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00146327"
                           y3="-0.00182"
                           yFract="-0.00021564"
                           z3="4.23527"
                           zFract="0.19060621"/>
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                           xFract="-0.00121801"
                           y3="0.02586"
                           yFract="0.00306398"
                           z3="8.57426"
                           zFract="0.38588029"/>
                     <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="0.24760545"
                           y3="2.08452"
                           yFract="0.24698104"
                           z3="4.23358"
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                           x3="2.08668"
                           xFract="0.24723697"
                           y3="2.10789"
                           yFract="0.24975"
                           z3="8.54273"
                           zFract="0.3844613"/>
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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="4.23507"
                           xFract="0.50178555"
                           y3="2.14156"
                           yFract="0.25373934"
                           z3="6.28669"
                           zFract="0.28292934"/>
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                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a77" 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.39">
                  <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="4.24995"
                           xFract="0.50354858"
                           y3="4.2517"
                           yFract="0.50375592"
                           z3="10.02204"
                           zFract="0.4510369"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1110"
                           xFract="0.25011848"
                           y3="8.42325"
                           yFract="0.9980154"
                           z3="4.18684"
                           zFract="0.18842664"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27812"
                           xFract="0.50688626"
                           y3="6.38441"
                           yFract="0.75644668"
                           z3="8.52587"
                           zFract="0.38370252"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.40843"
                           xFract="0.75929265"
                           y3="4.25061"
                           yFract="0.50362678"
                           z3="8.5744"
                           zFract="0.38588659"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00293"
                           xFract="-0.00034716"
                           y3="2.10191"
                           yFract="0.24904147"
                           z3="4.21568"
                           zFract="0.18972457"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42625"
                           xFract="0.99837085"
                           y3="2.10644"
                           yFract="0.2495782"
                           z3="8.52453"
                           zFract="0.38364221"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12408"
                           xFract="0.25166825"
                           y3="6.33333"
                           yFract="0.75039455"
                           z3="6.38945"
                           zFract="0.28755401"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2251"
                           xFract="0.50060427"
                           y3="6.34442"
                           yFract="0.75170853"
                           z3="4.23566"
                           zFract="0.19062376"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20761"
                           xFract="0.49853199"
                           y3="2.08492"
                           yFract="0.24702844"
                           z3="4.19088"
                           zFract="0.18860846"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34428"
                           xFract="0.75169194"
                           y3="-0.01041"
                           yFract="-0.00123341"
                           z3="8.49538"
                           zFract="0.38233033"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3389"
                           xFract="0.7510545"
                           y3="-0.00438"
                           yFract="-0.00051896"
                           z3="4.26322"
                           zFract="0.19186409"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08889"
                           xFract="0.24749882"
                           y3="4.1938"
                           yFract="0.49689573"
                           z3="4.21896"
                           zFract="0.18987219"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.42817"
                           xFract="0.99859834"
                           y3="6.32775"
                           yFract="0.74973341"
                           z3="4.2428"
                           zFract="0.19094509"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31178"
                           xFract="0.74784123"
                           y3="2.14132"
                           yFract="0.2537109"
                           z3="6.41092"
                           zFract="0.28852025"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.0612"
                           xFract="0.24421801"
                           y3="4.22018"
                           yFract="0.50002133"
                           z3="8.47373"
                           zFract="0.38135599"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31141"
                           xFract="0.74779739"
                           y3="6.32487"
                           yFract="0.74939218"
                           z3="6.4075"
                           zFract="0.28836634"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20933"
                           xFract="0.49873578"
                           y3="2.01346"
                           yFract="0.23856161"
                           z3="8.68062"
                           zFract="0.39066697"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.34129"
                           xFract="0.75133768"
                           y3="4.23808"
                           yFract="0.50214218"
                           z3="4.21907"
                           zFract="0.18987714"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.12353"
                           xFract="0.25160308"
                           y3="0.00171"
                           yFract="0.00020261"
                           z3="8.68795"
                           zFract="0.39099685"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01357"
                           xFract="-0.00160782"
                           y3="6.3595"
                           yFract="0.75349526"
                           z3="8.50646"
                           zFract="0.38282898"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42595"
                           xFract="0.99833531"
                           y3="4.21391"
                           yFract="0.49927844"
                           z3="6.37181"
                           zFract="0.28676013"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13533"
                           xFract="0.25300118"
                           y3="2.05352"
                           yFract="0.24330806"
                           z3="6.42253"
                           zFract="0.28904275"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.03927"
                           xFract="0.00465284"
                           y3="0.01691"
                           yFract="0.00200355"
                           z3="6.40595"
                           zFract="0.28829658"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.1892"
                           xFract="0.49635071"
                           y3="0.02942"
                           yFract="0.00348578"
                           z3="6.41239"
                           zFract="0.28858641"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.24277"
                           xFract="0.50269787"
                           y3="4.19263"
                           yFract="0.49675711"
                           z3="6.22964"
                           zFract="0.28036184"/>
                     <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="-0.02093"
                           xFract="-0.00247986"
                           y3="2.13736"
                           yFract="0.25324171"
                           z3="6.42443"
                           zFract="0.28912826"/>
                     <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="2.11252"
                           xFract="0.25029858"
                           y3="8.36399"
                           yFract="0.99099408"
                           z3="6.19325"
                           zFract="0.27872412"/>
                     <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="-0.00781"
                           xFract="-0.00092536"
                           y3="-0.0015"
                           yFract="-0.00017773"
                           z3="4.23713"
                           zFract="0.19068992"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0080"
                           xFract="-0.00094787"
                           y3="0.02599"
                           yFract="0.00307938"
                           z3="8.57216"
                           zFract="0.38578578"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2478045"
                           y3="2.08939"
                           yFract="0.24755806"
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                           zFract="0.19063366"/>
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                           xFract="0.24675948"
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                           yFract="0.24950711"
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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="0.25377133"
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                     <bond atomRefs2="a36 a43" 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.40">
                  <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="0.50305569"
                           y3="4.25081"
                           yFract="0.50365047"
                           z3="10.02309"
                           zFract="0.45108416"/>
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                           x3="2.11181"
                           xFract="0.25021445"
                           y3="8.4233"
                           yFract="0.99802133"
                           z3="4.18837"
                           zFract="0.1884955"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27688"
                           xFract="0.50673934"
                           y3="6.38423"
                           yFract="0.75642536"
                           z3="8.52752"
                           zFract="0.38377678"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.40878"
                           xFract="0.75933412"
                           y3="4.25032"
                           yFract="0.50359242"
                           z3="8.58033"
                           zFract="0.38615347"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00244"
                           xFract="-0.0002891"
                           y3="2.10241"
                           yFract="0.24910071"
                           z3="4.21662"
                           zFract="0.18976688"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42656"
                           xFract="0.99840758"
                           y3="2.10688"
                           yFract="0.24963033"
                           z3="8.52756"
                           zFract="0.38377858"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12439"
                           xFract="0.25170498"
                           y3="6.33276"
                           yFract="0.75032701"
                           z3="6.39066"
                           zFract="0.28760846"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22505"
                           xFract="0.50059834"
                           y3="6.34528"
                           yFract="0.75181043"
                           z3="4.23566"
                           zFract="0.19062376"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20848"
                           xFract="0.49863507"
                           y3="2.08541"
                           yFract="0.24708649"
                           z3="4.19269"
                           zFract="0.18868992"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34513"
                           xFract="0.75179265"
                           y3="-0.01071"
                           yFract="-0.00126896"
                           z3="8.49767"
                           zFract="0.38243339"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33916"
                           xFract="0.75108531"
                           y3="-0.00387"
                           yFract="-0.00045853"
                           z3="4.2635"
                           zFract="0.19187669"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08863"
                           xFract="0.24746801"
                           y3="4.19413"
                           yFract="0.49693483"
                           z3="4.21983"
                           zFract="0.18991134"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.42854"
                           xFract="0.99864218"
                           y3="6.32748"
                           yFract="0.74970142"
                           z3="4.24369"
                           zFract="0.19098515"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3122"
                           xFract="0.747891"
                           y3="2.14188"
                           yFract="0.25377725"
                           z3="6.41373"
                           zFract="0.28864671"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.06077"
                           xFract="0.24416706"
                           y3="4.21996"
                           yFract="0.49999526"
                           z3="8.47393"
                           zFract="0.38136499"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31066"
                           xFract="0.74770853"
                           y3="6.32417"
                           yFract="0.74930924"
                           z3="6.4088"
                           zFract="0.28842484"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="4.20986"
                           xFract="0.49879858"
                           y3="2.01289"
                           yFract="0.23849408"
                           z3="8.68321"
                           zFract="0.39078353"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3420"
                           xFract="0.7514218"
                           y3="4.23748"
                           yFract="0.50207109"
                           z3="4.21969"
                           zFract="0.18990504"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="2.12307"
                           xFract="0.25154858"
                           y3="0.00065"
                           yFract="0.00007701"
                           z3="8.69073"
                           zFract="0.39112196"/>
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                           id="a32"
                           x3="-0.01441"
                           xFract="-0.00170735"
                           y3="6.35867"
                           yFract="0.75339692"
                           z3="8.50864"
                           zFract="0.38292709"/>
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                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.42401"
                           xFract="0.99810545"
                           y3="4.21321"
                           yFract="0.4991955"
                           z3="6.37436"
                           zFract="0.28687489"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13577"
                           xFract="0.25305332"
                           y3="2.05312"
                           yFract="0.24326066"
                           z3="6.42442"
                           zFract="0.28912781"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.03958"
                           xFract="0.00468957"
                           y3="0.01672"
                           yFract="0.00198104"
                           z3="6.40728"
                           zFract="0.28835644"/>
                     <atom elementType="Zn"
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                           x3="4.19034"
                           xFract="0.49648578"
                           y3="0.02931"
                           yFract="0.00347275"
                           z3="6.41628"
                           zFract="0.28876148"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.24291"
                           xFract="0.50271445"
                           y3="4.19301"
                           yFract="0.49680213"
                           z3="6.22983"
                           zFract="0.28037039"/>
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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="-0.01947"
                           xFract="-0.00230687"
                           y3="2.13777"
                           yFract="0.25329028"
                           z3="6.4260"
                           zFract="0.28919892"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.11247"
                           xFract="0.25029265"
                           y3="8.36299"
                           yFract="0.99087559"
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                     <bond atomRefs2="a21 a65" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a68" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a22 a59" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.23955"
                           xFract="0.50231635"
                           y3="4.2494"
                           yFract="0.50348341"
                           z3="10.03013"
                           zFract="0.45140099"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11238"
                           xFract="0.25028199"
                           y3="8.42338"
                           yFract="0.99803081"
                           z3="4.19056"
                           zFract="0.18859406"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27528"
                           xFract="0.50654976"
                           y3="6.38535"
                           yFract="0.75655806"
                           z3="8.52942"
                           zFract="0.38386229"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.40975"
                           xFract="0.75944905"
                           y3="4.24909"
                           yFract="0.50344668"
                           z3="8.58984"
                           zFract="0.38658146"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00115"
                           xFract="-0.00013626"
                           y3="2.10293"
                           yFract="0.24916232"
                           z3="4.21857"
                           zFract="0.18985464"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42681"
                           xFract="0.9984372"
                           y3="2.10832"
                           yFract="0.24980095"
                           z3="8.53224"
                           zFract="0.3839892"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12515"
                           xFract="0.25179502"
                           y3="6.33142"
                           yFract="0.75016825"
                           z3="6.3922"
                           zFract="0.28767777"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22428"
                           xFract="0.50050711"
                           y3="6.34608"
                           yFract="0.75190521"
                           z3="4.23646"
                           zFract="0.19065977"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20917"
                           xFract="0.49871682"
                           y3="2.0867"
                           yFract="0.24723934"
                           z3="4.19573"
                           zFract="0.18882673"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34484"
                           xFract="0.75175829"
                           y3="-0.0113"
                           yFract="-0.00133886"
                           z3="8.50187"
                           zFract="0.38262241"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34053"
                           xFract="0.75124763"
                           y3="-0.00222"
                           yFract="-0.00026303"
                           z3="4.26539"
                           zFract="0.19196175"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08688"
                           xFract="0.24726066"
                           y3="4.19486"
                           yFract="0.49702133"
                           z3="4.22183"
                           zFract="0.19000135"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.42995"
                           xFract="0.99880924"
                           y3="6.32697"
                           yFract="0.749641"
                           z3="4.24505"
                           zFract="0.19104635"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31279"
                           xFract="0.7479609"
                           y3="2.14241"
                           yFract="0.25384005"
                           z3="6.41921"
                           zFract="0.28889334"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.05961"
                           xFract="0.24402962"
                           y3="4.21935"
                           yFract="0.49992299"
                           z3="8.47438"
                           zFract="0.38138524"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30937"
                           xFract="0.74755569"
                           y3="6.32291"
                           yFract="0.74915995"
                           z3="6.41124"
                           zFract="0.28853465"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21014"
                           xFract="0.49883175"
                           y3="2.01288"
                           yFract="0.23849289"
                           z3="8.68777"
                           zFract="0.39098875"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.34291"
                           xFract="0.75152962"
                           y3="4.23679"
                           yFract="0.50198934"
                           z3="4.22109"
                           zFract="0.18996805"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.12228"
                           xFract="0.25145498"
                           y3="-0.00044"
                           yFract="-0.00005213"
                           z3="8.69547"
                           zFract="0.39133528"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01544"
                           xFract="-0.00182938"
                           y3="6.35691"
                           yFract="0.75318839"
                           z3="8.51241"
                           zFract="0.38309676"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.4215"
                           xFract="0.99780806"
                           y3="4.21235"
                           yFract="0.4990936"
                           z3="6.37757"
                           zFract="0.28701935"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13665"
                           xFract="0.25315758"
                           y3="2.05265"
                           yFract="0.24320498"
                           z3="6.42729"
                           zFract="0.28925698"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.04022"
                           xFract="0.0047654"
                           y3="0.01675"
                           yFract="0.0019846"
                           z3="6.4096"
                           zFract="0.28846085"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.19209"
                           xFract="0.49669313"
                           y3="0.02936"
                           yFract="0.00347867"
                           z3="6.42156"
                           zFract="0.2889991"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.24357"
                           xFract="0.50279265"
                           y3="4.19324"
                           yFract="0.49682938"
                           z3="6.23098"
                           zFract="0.28042214"/>
                     <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="-0.01763"
                           xFract="-0.00208886"
                           y3="2.13762"
                           yFract="0.25327251"
                           z3="6.42888"
                           zFract="0.28932853"/>
                     <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="2.11198"
                           xFract="0.2502346"
                           y3="8.36138"
                           yFract="0.99068483"
                           z3="6.19956"
                           zFract="0.2790081"/>
                     <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="-0.00573"
                           xFract="-0.00067891"
                           y3="-0.0015"
                           yFract="-0.00017773"
                           z3="4.24244"
                           zFract="0.19092889"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00648"
                           xFract="-0.00076777"
                           y3="0.02522"
                           yFract="0.00298815"
                           z3="8.57248"
                           zFract="0.38580018"/>
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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="0.24797867"
                           y3="2.09293"
                           yFract="0.24797749"
                           z3="4.23877"
                           zFract="0.19076373"/>
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                           xFract="0.24635071"
                           y3="2.10494"
                           yFract="0.24940047"
                           z3="8.55506"
                           zFract="0.3850162"/>
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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="0.50202607"
                           y3="2.14402"
                           yFract="0.25403081"
                           z3="6.29195"
                           zFract="0.28316607"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50219905"
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                           yFract="0.99832583"
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                           xFract="0.50227133"
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                           yFract="0.99725237"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75001896"
                           y3="2.09542"
                           yFract="0.24827251"
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                           x3="6.33607"
                           xFract="0.75071919"
                           y3="2.11925"
                           yFract="0.25109597"
                           z3="8.53345"
                           zFract="0.38404365"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00788033"
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                           yFract="0.74772156"
                           z3="6.37419"
                           zFract="0.28686724"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.16513"
                           xFract="0.25653199"
                           y3="4.26198"
                           yFract="0.50497393"
                           z3="6.43176"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0065391"
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                           yFract="0.50017536"
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                           x3="0.00436"
                           xFract="0.00051659"
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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.43">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.5018981"
                           y3="4.24834"
                           yFract="0.50335782"
                           z3="10.0308"
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                           xFract="0.25027488"
                           y3="8.42352"
                           yFract="0.99804739"
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                           zFract="0.18863951"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.27483"
                           xFract="0.50649645"
                           y3="6.38638"
                           yFract="0.75668009"
                           z3="8.53024"
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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="0.75951303"
                           y3="4.24826"
                           yFract="0.50334834"
                           z3="8.5945"
                           zFract="0.38679118"/>
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                           y3="2.10295"
                           yFract="0.24916469"
                           z3="4.21976"
                           zFract="0.18990819"/>
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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="0.99844076"
                           y3="2.10909"
                           yFract="0.24989218"
                           z3="8.5348"
                           zFract="0.38410441"/>
                     <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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                           xFract="0.25182938"
                           y3="6.33092"
                           yFract="0.750109"
                           z3="6.39299"
                           zFract="0.28771332"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22386"
                           xFract="0.50045735"
                           y3="6.34617"
                           yFract="0.75191588"
                           z3="4.23728"
                           zFract="0.19069667"/>
                     <atom elementType="Mg"
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                           x3="4.20925"
                           xFract="0.4987263"
                           y3="2.08752"
                           yFract="0.24733649"
                           z3="4.19713"
                           zFract="0.18888974"/>
                     <atom elementType="Mg"
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                           xFract="0.75167654"
                           y3="-0.01168"
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                           z3="8.50432"
                           zFract="0.38273267"/>
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                           x3="6.34162"
                           xFract="0.75137678"
                           y3="-0.00123"
                           yFract="-0.00014573"
                           z3="4.26705"
                           zFract="0.19203645"/>
                     <atom elementType="Mg"
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                           x3="2.0858"
                           xFract="0.2471327"
                           y3="4.19525"
                           yFract="0.49706754"
                           z3="4.22299"
                           zFract="0.19005356"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.43068"
                           xFract="0.99889573"
                           y3="6.32679"
                           yFract="0.74961967"
                           z3="4.24574"
                           zFract="0.19107741"/>
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                           xFract="0.74799645"
                           y3="2.14246"
                           yFract="0.25384597"
                           z3="6.42231"
                           zFract="0.28903285"/>
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                           xFract="0.24394194"
                           y3="4.21899"
                           yFract="0.49988033"
                           z3="8.4749"
                           zFract="0.38140864"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74749289"
                           y3="6.3223"
                           yFract="0.74908768"
                           z3="6.41257"
                           zFract="0.28859451"/>
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           x3="4.20994"
                           xFract="0.49880806"
                           y3="2.01328"
                           yFract="0.23854028"
                           z3="8.69035"
                           zFract="0.39110486"/>
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                           x3="6.34323"
                           xFract="0.75156754"
                           y3="4.23671"
                           yFract="0.50197986"
                           z3="4.22199"
                           zFract="0.19000855"/>
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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="0.25139929"
                           y3="-0.0007"
                           yFract="-0.00008294"
                           z3="8.69788"
                           zFract="0.39144374"/>
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                           xFract="-0.00187678"
                           y3="6.35599"
                           yFract="0.75307938"
                           z3="8.51436"
                           zFract="0.38318452"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.21214"
                           yFract="0.49906872"
                           z3="6.3787"
                           zFract="0.28707021"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25321327"
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                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
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                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
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                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
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                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.23115"
                           xFract="0.50132109"
                           y3="4.24689"
                           yFract="0.50318602"
                           z3="10.03172"
                           zFract="0.45147255"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11223"
                           xFract="0.25026422"
                           y3="8.4237"
                           yFract="0.99806872"
                           z3="4.19296"
                           zFract="0.18870207"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27422"
                           xFract="0.50642417"
                           y3="6.38779"
                           yFract="0.75684716"
                           z3="8.53137"
                           zFract="0.38395005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.41105"
                           xFract="0.75960308"
                           y3="4.24713"
                           yFract="0.50321445"
                           z3="8.60092"
                           zFract="0.38708011"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0006"
                           xFract="0.00007109"
                           y3="2.10299"
                           yFract="0.24916943"
                           z3="4.2214"
                           zFract="0.189982"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42688"
                           xFract="0.9984455"
                           y3="2.11016"
                           yFract="0.25001896"
                           z3="8.53832"
                           zFract="0.38426283"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12583"
                           xFract="0.25187559"
                           y3="6.33024"
                           yFract="0.75002844"
                           z3="6.39408"
                           zFract="0.28776238"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22327"
                           xFract="0.50038744"
                           y3="6.34629"
                           yFract="0.75193009"
                           z3="4.2384"
                           zFract="0.19074707"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20936"
                           xFract="0.49873934"
                           y3="2.08866"
                           yFract="0.24747156"
                           z3="4.19905"
                           zFract="0.18897615"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34319"
                           xFract="0.7515628"
                           y3="-0.0122"
                           yFract="-0.0014455"
                           z3="8.5077"
                           zFract="0.38288479"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34312"
                           xFract="0.7515545"
                           y3="0.00014"
                           yFract="0.00001659"
                           z3="4.26934"
                           zFract="0.19213951"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08433"
                           xFract="0.24695853"
                           y3="4.1958"
                           yFract="0.4971327"
                           z3="4.2246"
                           zFract="0.19012601"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.43168"
                           xFract="0.99901422"
                           y3="6.32655"
                           yFract="0.74959123"
                           z3="4.24669"
                           zFract="0.19112016"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3135"
                           xFract="0.74804502"
                           y3="2.14252"
                           yFract="0.25385308"
                           z3="6.42658"
                           zFract="0.28922502"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.05786"
                           xFract="0.24382227"
                           y3="4.21848"
                           yFract="0.49981991"
                           z3="8.47562"
                           zFract="0.38144104"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30811"
                           xFract="0.7474064"
                           y3="6.32146"
                           yFract="0.74898815"
                           z3="6.4144"
                           zFract="0.28867687"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20967"
                           xFract="0.49877607"
                           y3="2.01384"
                           yFract="0.23860664"
                           z3="8.69389"
                           zFract="0.39126418"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.34368"
                           xFract="0.75162085"
                           y3="4.23659"
                           yFract="0.50196564"
                           z3="4.22323"
                           zFract="0.19006436"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.12118"
                           xFract="0.25132464"
                           y3="-0.00105"
                           yFract="-0.00012441"
                           z3="8.7012"
                           zFract="0.39159316"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01639"
                           xFract="-0.00194194"
                           y3="6.35473"
                           yFract="0.75293009"
                           z3="8.51705"
                           zFract="0.38330558"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41907"
                           xFract="0.99752014"
                           y3="4.21184"
                           yFract="0.49903318"
                           z3="6.38027"
                           zFract="0.28714086"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13775"
                           xFract="0.25328791"
                           y3="2.05211"
                           yFract="0.243141"
                           z3="6.43056"
                           zFract="0.28940414"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.04098"
                           xFract="0.00485545"
                           y3="0.01691"
                           yFract="0.00200355"
                           z3="6.41279"
                           zFract="0.28860441"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.19368"
                           xFract="0.49688152"
                           y3="0.02984"
                           yFract="0.00353555"
                           z3="6.42604"
                           zFract="0.28920072"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.24478"
                           xFract="0.50293602"
                           y3="4.19344"
                           yFract="0.49685308"
                           z3="6.2332"
                           zFract="0.28052205"/>
                     <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="-0.0162"
                           xFract="-0.00191943"
                           y3="2.13707"
                           yFract="0.25320735"
                           z3="6.43222"
                           zFract="0.28947885"/>
                     <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="2.11187"
                           xFract="0.25022156"
                           y3="8.3595"
                           yFract="0.99046209"
                           z3="6.20284"
                           zFract="0.27915572"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.00061967"
                           y3="-0.00151"
                           yFract="-0.00017891"
                           z3="4.24763"
                           zFract="0.19116247"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00567"
                           xFract="-0.0006718"
                           y3="0.02456"
                           yFract="0.00290995"
                           z3="8.57477"
                           zFract="0.38590324"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24810782"
                           y3="2.0948"
                           yFract="0.24819905"
                           z3="4.24154"
                           zFract="0.19088839"/>
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                           x3="2.07708"
                           xFract="0.24609953"
                           y3="2.1047"
                           yFract="0.24937204"
                           z3="8.55893"
                           zFract="0.38519037"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.23567"
                           xFract="0.50185664"
                           y3="2.14608"
                           yFract="0.25427488"
                           z3="6.29577"
                           zFract="0.28333798"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75065284"
                           y3="-0.02703"
                           yFract="-0.00320261"
                           z3="6.41858"
                           zFract="0.28886499"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.50225474"
                           y3="8.42649"
                           yFract="0.99839929"
                           z3="4.26538"
                           zFract="0.1919613"/>
                     <atom elementType="O"
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                           xFract="0.50245142"
                           y3="8.41658"
                           yFract="0.99722512"
                           z3="8.55046"
                           zFract="0.38480918"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a65" 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>
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                           id="a1"
                           x3="4.23206"
                           xFract="0.50142891"
                           y3="4.24716"
                           yFract="0.50321801"
                           z3="10.03155"
                           zFract="0.4514649"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11225"
                           xFract="0.25026659"
                           y3="8.42367"
                           yFract="0.99806517"
                           z3="4.1927"
                           zFract="0.18869037"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27433"
                           xFract="0.5064372"
                           y3="6.38752"
                           yFract="0.75681517"
                           z3="8.53116"
                           zFract="0.38394059"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.41091"
                           xFract="0.75958649"
                           y3="4.24734"
                           yFract="0.50323934"
                           z3="8.59972"
                           zFract="0.3870261"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00041"
                           xFract="0.00004858"
                           y3="2.10298"
                           yFract="0.24916825"
                           z3="4.22109"
                           zFract="0.18996805"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42688"
                           xFract="0.9984455"
                           y3="2.10996"
                           yFract="0.24999526"
                           z3="8.53766"
                           zFract="0.38423312"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12575"
                           xFract="0.25186611"
                           y3="6.33037"
                           yFract="0.75004384"
                           z3="6.39388"
                           zFract="0.28775338"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22338"
                           xFract="0.50040047"
                           y3="6.34627"
                           yFract="0.75192773"
                           z3="4.23819"
                           zFract="0.19073762"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20934"
                           xFract="0.49873697"
                           y3="2.08845"
                           yFract="0.24744668"
                           z3="4.19869"
                           zFract="0.18895995"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34337"
                           xFract="0.75158412"
                           y3="-0.01211"
                           yFract="-0.00143483"
                           z3="8.50707"
                           zFract="0.38285644"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34284"
                           xFract="0.75152133"
                           y3="-0.00012"
                           yFract="-0.00001422"
                           z3="4.26891"
                           zFract="0.19212016"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08461"
                           xFract="0.24699171"
                           y3="4.1957"
                           yFract="0.49712085"
                           z3="4.2243"
                           zFract="0.19011251"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.43149"
                           xFract="0.99899171"
                           y3="6.32659"
                           yFract="0.74959597"
                           z3="4.24651"
                           zFract="0.19111206"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31343"
                           xFract="0.74803673"
                           y3="2.14251"
                           yFract="0.2538519"
                           z3="6.42578"
                           zFract="0.28918902"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.05805"
                           xFract="0.24384479"
                           y3="4.21858"
                           yFract="0.49983175"
                           z3="8.47549"
                           zFract="0.38143519"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30825"
                           xFract="0.74742299"
                           y3="6.32161"
                           yFract="0.74900592"
                           z3="6.41405"
                           zFract="0.28866112"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20972"
                           xFract="0.49878199"
                           y3="2.01373"
                           yFract="0.2385936"
                           z3="8.69323"
                           zFract="0.39123447"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3436"
                           xFract="0.75161137"
                           y3="4.23661"
                           yFract="0.50196801"
                           z3="4.2230"
                           zFract="0.19005401"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="2.1213"
                           xFract="0.25133886"
                           y3="-0.00098"
                           yFract="-0.00011611"
                           z3="8.70058"
                           zFract="0.39156526"/>
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                           id="a32"
                           x3="-0.01628"
                           xFract="-0.00192891"
                           y3="6.35497"
                           yFract="0.75295853"
                           z3="8.51655"
                           zFract="0.38328308"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.41933"
                           xFract="0.99755095"
                           y3="4.21189"
                           yFract="0.4990391"
                           z3="6.37997"
                           zFract="0.28712736"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2532737"
                           y3="2.05217"
                           yFract="0.2431481"
                           z3="6.4302"
                           zFract="0.28938794"/>
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                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00484597"
                           y3="0.01689"
                           yFract="0.00200118"
                           z3="6.41244"
                           zFract="0.28858866"/>
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                           xFract="0.49686137"
                           y3="0.02979"
                           yFract="0.00352962"
                           z3="6.42555"
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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="0.50292062"
                           y3="4.19342"
                           yFract="0.49685071"
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                           xFract="0.0000"
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                           xFract="-0.00193839"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.23143"
                           xFract="0.50135427"
                           y3="4.24698"
                           yFract="0.50319668"
                           z3="10.03167"
                           zFract="0.4514703"/>
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                           x3="2.11224"
                           xFract="0.2502654"
                           y3="8.42369"
                           yFract="0.99806754"
                           z3="4.19288"
                           zFract="0.18869847"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27425"
                           xFract="0.50642773"
                           y3="6.38771"
                           yFract="0.75683768"
                           z3="8.5313"
                           zFract="0.38394689"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.4110"
                           xFract="0.75959716"
                           y3="4.2472"
                           yFract="0.50322275"
                           z3="8.60055"
                           zFract="0.38706346"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00054"
                           xFract="0.00006398"
                           y3="2.10299"
                           yFract="0.24916943"
                           z3="4.22131"
                           zFract="0.18997795"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42688"
                           xFract="0.9984455"
                           y3="2.1101"
                           yFract="0.25001185"
                           z3="8.53812"
                           zFract="0.38425383"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1258"
                           xFract="0.25187204"
                           y3="6.33028"
                           yFract="0.75003318"
                           z3="6.39402"
                           zFract="0.28775968"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22331"
                           xFract="0.50039218"
                           y3="6.34628"
                           yFract="0.75192891"
                           z3="4.23833"
                           zFract="0.19074392"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20936"
                           xFract="0.49873934"
                           y3="2.08859"
                           yFract="0.24746327"
                           z3="4.19894"
                           zFract="0.1889712"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34324"
                           xFract="0.75156872"
                           y3="-0.01217"
                           yFract="-0.00144194"
                           z3="8.50751"
                           zFract="0.38287624"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34303"
                           xFract="0.75154384"
                           y3="0.00006"
                           yFract="0.00000711"
                           z3="4.26921"
                           zFract="0.19213366"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08441"
                           xFract="0.24696801"
                           y3="4.19577"
                           yFract="0.49712915"
                           z3="4.22451"
                           zFract="0.19012196"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.43162"
                           xFract="0.99900711"
                           y3="6.32656"
                           yFract="0.74959242"
                           z3="4.24663"
                           zFract="0.19111746"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31348"
                           xFract="0.74804265"
                           y3="2.14252"
                           yFract="0.25385308"
                           z3="6.42633"
                           zFract="0.28921377"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.05792"
                           xFract="0.24382938"
                           y3="4.21851"
                           yFract="0.49982346"
                           z3="8.47558"
                           zFract="0.38143924"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30815"
                           xFract="0.74741114"
                           y3="6.3215"
                           yFract="0.74899289"
                           z3="6.41429"
                           zFract="0.28867192"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20968"
                           xFract="0.49877725"
                           y3="2.0138"
                           yFract="0.2386019"
                           z3="8.69369"
                           zFract="0.39125518"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.34365"
                           xFract="0.7516173"
                           y3="4.23659"
                           yFract="0.50196564"
                           z3="4.22316"
                           zFract="0.19006121"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.12121"
                           xFract="0.2513282"
                           y3="-0.00103"
                           yFract="-0.00012204"
                           z3="8.70101"
                           zFract="0.39158461"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01636"
                           xFract="-0.00193839"
                           y3="6.3548"
                           yFract="0.75293839"
                           z3="8.5169"
                           zFract="0.38329883"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41915"
                           xFract="0.99752962"
                           y3="4.21186"
                           yFract="0.49903555"
                           z3="6.38018"
                           zFract="0.28713681"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13772"
                           xFract="0.25328436"
                           y3="2.05212"
                           yFract="0.24314218"
                           z3="6.43045"
                           zFract="0.28939919"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.04096"
                           xFract="0.00485308"
                           y3="0.0169"
                           yFract="0.00200237"
                           z3="6.41268"
                           zFract="0.28859946"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.19363"
                           xFract="0.49687559"
                           y3="0.02983"
                           yFract="0.00353436"
                           z3="6.42589"
                           zFract="0.28919397"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a41"
                           x3="4.24474"
                           xFract="0.50293128"
                           y3="4.19344"
                           yFract="0.49685308"
                           z3="6.23313"
                           zFract="0.2805189"/>
                     <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="-0.01625"
                           xFract="-0.00192536"
                           y3="2.13709"
                           yFract="0.25320972"
                           z3="6.43211"
                           zFract="0.2894739"/>
                     <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="2.11187"
                           xFract="0.25022156"
                           y3="8.35956"
                           yFract="0.99046919"
                           z3="6.20273"
                           zFract="0.27915077"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00062085"
                           y3="-0.00151"
                           yFract="-0.00017891"
                           z3="4.24746"
                           zFract="0.19115482"/>
                     <atom elementType="O"
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                           xFract="-0.00067417"
                           y3="0.02458"
                           yFract="0.00291232"
                           z3="8.5747"
                           zFract="0.38590009"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24810427"
                           y3="2.09474"
                           yFract="0.24819194"
                           z3="4.24145"
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                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a65" 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="4.23041"
                           xFract="0.50123341"
                           y3="4.24655"
                           yFract="0.50314573"
                           z3="10.03178"
                           zFract="0.45147525"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11196"
                           xFract="0.25023223"
                           y3="8.42394"
                           yFract="0.99809716"
                           z3="4.19297"
                           zFract="0.18870252"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27472"
                           xFract="0.50648341"
                           y3="6.38804"
                           yFract="0.75687678"
                           z3="8.53172"
                           zFract="0.3839658"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.41103"
                           xFract="0.75960071"
                           y3="4.24695"
                           yFract="0.50319313"
                           z3="8.60168"
                           zFract="0.38711431"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00066"
                           xFract="0.0000782"
                           y3="2.1026"
                           yFract="0.24912322"
                           z3="4.22174"
                           zFract="0.1899973"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42682"
                           xFract="0.99843839"
                           y3="2.10991"
                           yFract="0.24998934"
                           z3="8.53874"
                           zFract="0.38428173"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12549"
                           xFract="0.25183531"
                           y3="6.33076"
                           yFract="0.75009005"
                           z3="6.39461"
                           zFract="0.28778623"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22343"
                           xFract="0.5004064"
                           y3="6.34635"
                           yFract="0.7519372"
                           z3="4.23876"
                           zFract="0.19076328"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20913"
                           xFract="0.49871209"
                           y3="2.08853"
                           yFract="0.24745616"
                           z3="4.19868"
                           zFract="0.1889595"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34292"
                           xFract="0.75153081"
                           y3="-0.01244"
                           yFract="-0.00147393"
                           z3="8.50863"
                           zFract="0.38292664"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34335"
                           xFract="0.75158175"
                           y3="0.00011"
                           yFract="0.00001303"
                           z3="4.27033"
                           zFract="0.19218407"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08469"
                           xFract="0.24700118"
                           y3="4.19579"
                           yFract="0.49713152"
                           z3="4.22484"
                           zFract="0.19013681"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.4315"
                           xFract="0.99899289"
                           y3="6.32697"
                           yFract="0.749641"
                           z3="4.24686"
                           zFract="0.19112781"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31346"
                           xFract="0.74804028"
                           y3="2.14218"
                           yFract="0.2538128"
                           z3="6.42739"
                           zFract="0.28926148"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.0579"
                           xFract="0.24382701"
                           y3="4.21847"
                           yFract="0.49981872"
                           z3="8.4764"
                           zFract="0.38147615"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30836"
                           xFract="0.74743602"
                           y3="6.32156"
                           yFract="0.7490"
                           z3="6.41474"
                           zFract="0.28869217"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20922"
                           xFract="0.49872275"
                           y3="2.01423"
                           yFract="0.23865284"
                           z3="8.6948"
                           zFract="0.39130513"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.34367"
                           xFract="0.75161967"
                           y3="4.23697"
                           yFract="0.50201066"
                           z3="4.22352"
                           zFract="0.19007741"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.12102"
                           xFract="0.25130569"
                           y3="-0.00089"
                           yFract="-0.00010545"
                           z3="8.70157"
                           zFract="0.39160981"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01631"
                           xFract="-0.00193246"
                           y3="6.3548"
                           yFract="0.75293839"
                           z3="8.5174"
                           zFract="0.38332133"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41913"
                           xFract="0.99752725"
                           y3="4.2121"
                           yFract="0.49906398"
                           z3="6.38007"
                           zFract="0.28713186"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13767"
                           xFract="0.25327844"
                           y3="2.05197"
                           yFract="0.24312441"
                           z3="6.43086"
                           zFract="0.28941764"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.04095"
                           xFract="0.0048519"
                           y3="0.01679"
                           yFract="0.00198934"
                           z3="6.41351"
                           zFract="0.28863681"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.19343"
                           xFract="0.4968519"
                           y3="0.03012"
                           yFract="0.00356872"
                           z3="6.42527"
                           zFract="0.28916607"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.24486"
                           xFract="0.5029455"
                           y3="4.19364"
                           yFract="0.49687678"
                           z3="6.23375"
                           zFract="0.2805468"/>
                     <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="-0.01662"
                           xFract="-0.00196919"
                           y3="2.13726"
                           yFract="0.25322986"
                           z3="6.43264"
                           zFract="0.28949775"/>
                     <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="2.11258"
                           xFract="0.25030569"
                           y3="8.35948"
                           yFract="0.99045972"
                           z3="6.20253"
                           zFract="0.27914176"/>
                     <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="-0.00525"
                           xFract="-0.00062204"
                           y3="-0.0014"
                           yFract="-0.00016588"
                           z3="4.24802"
                           zFract="0.19118002"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00578"
                           xFract="-0.00068483"
                           y3="0.02455"
                           yFract="0.00290877"
                           z3="8.57583"
                           zFract="0.38595095"/>
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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="0.24811256"
                           y3="2.09459"
                           yFract="0.24817417"
                           z3="4.24196"
                           zFract="0.19090729"/>
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                           xFract="0.24610782"
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                           yFract="0.249391"
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                           zFract="0.38519127"/>
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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="0.50181991"
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                           yFract="0.2542654"
                           z3="6.2967"
                           zFract="0.28337984"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                     <bond atomRefs2="a36 a43" 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.51">
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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="0.50092536"
                           y3="4.24541"
                           yFract="0.50301066"
                           z3="10.03202"
                           zFract="0.45148605"/>
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                           xFract="0.25013626"
                           y3="8.42467"
                           yFract="0.99818365"
                           z3="4.19312"
                           zFract="0.18870927"/>
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                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2762"
                           xFract="0.50665877"
                           y3="6.3889"
                           yFract="0.75697867"
                           z3="8.53287"
                           zFract="0.38401755"/>
                     <atom elementType="Ni"
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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="6.41102"
                           xFract="0.75959953"
                           y3="4.24634"
                           yFract="0.50312085"
                           z3="8.60444"
                           zFract="0.38723852"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0009"
                           xFract="0.00010664"
                           y3="2.10144"
                           yFract="0.24898578"
                           z3="4.22288"
                           zFract="0.1900486"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42664"
                           xFract="0.99841706"
                           y3="2.10924"
                           yFract="0.24990995"
                           z3="8.54023"
                           zFract="0.38434878"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1245"
                           xFract="0.25171801"
                           y3="6.33225"
                           yFract="0.75026659"
                           z3="6.3963"
                           zFract="0.28786229"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22388"
                           xFract="0.50045972"
                           y3="6.34653"
                           yFract="0.75195853"
                           z3="4.23995"
                           zFract="0.19081683"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20844"
                           xFract="0.49863033"
                           y3="2.08822"
                           yFract="0.24741943"
                           z3="4.19768"
                           zFract="0.18891449"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34204"
                           xFract="0.75142654"
                           y3="-0.01319"
                           yFract="-0.0015628"
                           z3="8.51167"
                           zFract="0.38306346"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34417"
                           xFract="0.75167891"
                           y3="0.00014"
                           yFract="0.00001659"
                           z3="4.27348"
                           zFract="0.19232583"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08567"
                           xFract="0.2471173"
                           y3="4.19581"
                           yFract="0.49713389"
                           z3="4.22567"
                           zFract="0.19017417"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.43103"
                           xFract="0.9989372"
                           y3="6.3282"
                           yFract="0.74978673"
                           z3="4.24743"
                           zFract="0.19115347"/>
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                           id="a20"
                           x3="6.31336"
                           xFract="0.74802844"
                           y3="2.14118"
                           yFract="0.25369431"
                           z3="6.43013"
                           zFract="0.28938479"/>
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                           x3="2.05793"
                           xFract="0.24383057"
                           y3="4.21838"
                           yFract="0.49980806"
                           z3="8.47879"
                           zFract="0.38158371"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="6.30906"
                           xFract="0.74751896"
                           y3="6.32182"
                           yFract="0.74903081"
                           z3="6.41592"
                           zFract="0.28874527"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="4.20784"
                           xFract="0.49855924"
                           y3="2.01545"
                           yFract="0.23879739"
                           z3="8.69781"
                           zFract="0.39144059"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.34366"
                           xFract="0.75161848"
                           y3="4.23811"
                           yFract="0.50214573"
                           z3="4.22448"
                           zFract="0.19012061"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="2.12051"
                           xFract="0.25124526"
                           y3="-0.00044"
                           yFract="-0.00005213"
                           z3="8.70292"
                           zFract="0.39167057"/>
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                           id="a32"
                           x3="-0.01613"
                           xFract="-0.00191114"
                           y3="6.3549"
                           yFract="0.75295024"
                           z3="8.51864"
                           zFract="0.38337714"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.99753791"
                           y3="4.21285"
                           yFract="0.49915284"
                           z3="6.37957"
                           zFract="0.28710936"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25325474"
                           y3="2.05155"
                           yFract="0.24307464"
                           z3="6.43191"
                           zFract="0.2894649"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0048436"
                           y3="0.01645"
                           yFract="0.00194905"
                           z3="6.41581"
                           zFract="0.28874032"/>
                     <atom elementType="Zn"
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                           xFract="0.49677133"
                           y3="0.03096"
                           yFract="0.00366825"
                           z3="6.42316"
                           zFract="0.28907111"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.24514"
                           xFract="0.50297867"
                           y3="4.19425"
                           yFract="0.49694905"
                           z3="6.23548"
                           zFract="0.28062466"/>
                     <atom elementType="O"
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                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.959</scalar>
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               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.94063953</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.92865706</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.93464830</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4704</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1187563E-02</array>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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         </module>
      </module>
   </module>
</module>
