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<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
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         <module dictRef="cc:environment" id="environment">
            <parameterList>
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               </parameter>
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         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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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="0.26659005"
                           z3="9.51838"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49735664"
                           y3="0.01165"
                           yFract="0.00138033"
                           z3="6.3662"
                           zFract="0.28650765"/>
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                           x3="0.00631"
                           xFract="0.00074763"
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                           yFract="0.74897275"
                           z3="4.24636"
                           zFract="0.19110531"/>
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                           xFract="0.25049645"
                           y3="6.3583"
                           yFract="0.75335308"
                           z3="6.39486"
                           zFract="0.28779748"/>
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                           x3="4.2510"
                           xFract="0.50367299"
                           y3="6.33176"
                           yFract="0.75020853"
                           z3="8.42527"
                           zFract="0.37917507"/>
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                           xFract="0.2505628"
                           y3="4.2358"
                           yFract="0.50187204"
                           z3="8.51561"
                           zFract="0.38324077"/>
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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="0.03076"
                           xFract="0.00364455"
                           y3="2.0976"
                           yFract="0.24853081"
                           z3="8.43449"
                           zFract="0.37959001"/>
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                           x3="4.23497"
                           xFract="0.5017737"
                           y3="6.32703"
                           yFract="0.7496481"
                           z3="4.20371"
                           zFract="0.18918587"/>
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                           x3="4.19846"
                           xFract="0.49744787"
                           y3="2.11507"
                           yFract="0.25060071"
                           z3="8.42297"
                           zFract="0.37907156"/>
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                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a13"
                           x3="0.01346"
                           xFract="0.00159479"
                           y3="2.14395"
                           yFract="0.25402251"
                           z3="4.25984"
                           zFract="0.19171197"/>
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                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a15"
                           x3="4.21018"
                           xFract="0.49883649"
                           y3="2.12726"
                           yFract="0.25204502"
                           z3="4.22018"
                           zFract="0.18992709"/>
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                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a17"
                           x3="0.00917"
                           xFract="0.00108649"
                           y3="6.35952"
                           yFract="0.75349763"
                           z3="8.40067"
                           zFract="0.37806796"/>
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                           x3="6.33348"
                           xFract="0.75041232"
                           y3="2.07599"
                           yFract="0.24597038"
                           z3="6.41251"
                           zFract="0.28859181"/>
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                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10662"
                           xFract="0.24959953"
                           y3="2.1188"
                           yFract="0.25104265"
                           z3="6.41738"
                           zFract="0.28881098"/>
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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="a23"
                           x3="0.01438"
                           xFract="0.00170379"
                           y3="8.43789"
                           yFract="0.99975"
                           z3="6.40119"
                           zFract="0.28808236"/>
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                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="a26"
                           x3="6.31022"
                           xFract="0.7476564"
                           y3="0.02705"
                           yFract="0.00320498"
                           z3="8.66794"
                           zFract="0.39009631"/>
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                           id="a27"
                           x3="6.33052"
                           xFract="0.75006161"
                           y3="6.3406"
                           yFract="0.75125592"
                           z3="6.36784"
                           zFract="0.28658146"/>
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                           id="a28"
                           x3="2.11883"
                           xFract="0.25104621"
                           y3="0.03031"
                           yFract="0.00359123"
                           z3="8.63543"
                           zFract="0.38863321"/>
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                           id="a29"
                           x3="6.33398"
                           xFract="0.75047156"
                           y3="4.22051"
                           yFract="0.50006043"
                           z3="4.23674"
                           zFract="0.19067237"/>
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                           id="a30"
                           x3="2.11625"
                           xFract="0.25074052"
                           y3="4.22654"
                           yFract="0.50077488"
                           z3="4.27064"
                           zFract="0.19219802"/>
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                           x3="0.00994"
                           xFract="0.00117773"
                           y3="4.23211"
                           yFract="0.50143483"
                           z3="6.3979"
                           zFract="0.28793429"/>
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                           id="a32"
                           x3="6.33604"
                           xFract="0.75071564"
                           y3="8.4386"
                           yFract="0.99983412"
                           z3="4.2455"
                           zFract="0.19106661"/>
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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="0.0000"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.24960664"
                           y3="0.01043"
                           yFract="0.00123578"
                           z3="4.24813"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           yFract="0.49797393"
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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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                     <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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                           x3="2.11536"
                           xFract="0.25063507"
                           y3="2.24311"
                           yFract="0.26577133"
                           z3="9.49448"
                           zFract="0.42729433"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.19907"
                           xFract="0.49752014"
                           y3="0.0105"
                           yFract="0.00124408"
                           z3="6.36504"
                           zFract="0.28645545"/>
                     <atom elementType="Ni"
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                           x3="0.0064"
                           xFract="0.00075829"
                           y3="6.32123"
                           yFract="0.7489609"
                           z3="4.2461"
                           zFract="0.19109361"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11272"
                           xFract="0.25032227"
                           y3="6.35775"
                           yFract="0.75328791"
                           z3="6.39482"
                           zFract="0.28779568"/>
                     <atom elementType="Ni"
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                           x3="4.25204"
                           xFract="0.50379621"
                           y3="6.33394"
                           yFract="0.75046682"
                           z3="8.42598"
                           zFract="0.37920702"/>
                     <atom elementType="Ni"
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                           x3="2.11445"
                           xFract="0.25052725"
                           y3="4.29292"
                           yFract="0.50863981"
                           z3="8.50883"
                           zFract="0.38293564"/>
                     <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"
                           id="a9"
                           x3="-0.0138"
                           xFract="-0.00163507"
                           y3="2.09399"
                           yFract="0.24810308"
                           z3="8.4311"
                           zFract="0.37943744"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23513"
                           xFract="0.50179265"
                           y3="6.32713"
                           yFract="0.74965995"
                           z3="4.20331"
                           zFract="0.18916787"/>
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                           x3="4.24491"
                           xFract="0.50295142"
                           y3="2.11319"
                           yFract="0.25037796"
                           z3="8.42006"
                           zFract="0.37894059"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.01308"
                           xFract="0.00154976"
                           y3="2.1435"
                           yFract="0.25396919"
                           z3="4.2574"
                           zFract="0.19160216"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49884242"
                           y3="2.12705"
                           yFract="0.25202014"
                           z3="4.2183"
                           zFract="0.18984248"/>
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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="0.00102251"
                           y3="6.36114"
                           yFract="0.75368957"
                           z3="8.4001"
                           zFract="0.3780423"/>
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                           xFract="0.75042062"
                           y3="2.07599"
                           yFract="0.24597038"
                           z3="6.4117"
                           zFract="0.28855536"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24956991"
                           y3="2.11674"
                           yFract="0.25079858"
                           z3="6.38728"
                           zFract="0.28745635"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00150237"
                           y3="8.43735"
                           yFract="0.99968602"
                           z3="6.4015"
                           zFract="0.28809631"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74774289"
                           y3="0.02732"
                           yFract="0.00323697"
                           z3="8.66726"
                           zFract="0.39006571"/>
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                           xFract="0.75008649"
                           y3="6.34284"
                           yFract="0.75152133"
                           z3="6.36831"
                           zFract="0.28660261"/>
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                           x3="2.1194"
                           xFract="0.25111374"
                           y3="-0.00623"
                           yFract="-0.00073815"
                           z3="8.63176"
                           zFract="0.38846805"/>
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                           xFract="0.75047275"
                           y3="4.22074"
                           yFract="0.50008768"
                           z3="4.23714"
                           zFract="0.19069037"/>
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                           xFract="0.25068483"
                           y3="4.22668"
                           yFract="0.50079147"
                           z3="4.27176"
                           zFract="0.19224842"/>
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                           xFract="0.00097038"
                           y3="4.23289"
                           yFract="0.50152725"
                           z3="6.39523"
                           zFract="0.28781413"/>
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                           xFract="0.75070142"
                           y3="8.43839"
                           yFract="0.99980924"
                           z3="4.24503"
                           zFract="0.19104545"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           y3="0.01007"
                           yFract="0.00119313"
                           z3="4.24639"
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                           xFract="0.7500"
                           y3="2.1100"
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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.5">
                  <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="2.11567"
                           xFract="0.2506718"
                           y3="2.2370"
                           yFract="0.26504739"
                           z3="9.51796"
                           zFract="0.42835104"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.19961"
                           xFract="0.49758412"
                           y3="0.00993"
                           yFract="0.00117654"
                           z3="6.36416"
                           zFract="0.28641584"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00649"
                           xFract="0.00076896"
                           y3="6.32115"
                           yFract="0.74895142"
                           z3="4.24592"
                           zFract="0.19108551"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11182"
                           xFract="0.25021564"
                           y3="6.35759"
                           yFract="0.75326896"
                           z3="6.39395"
                           zFract="0.28775653"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.25432"
                           xFract="0.50406635"
                           y3="6.33606"
                           yFract="0.75071801"
                           z3="8.42662"
                           zFract="0.37923582"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11411"
                           xFract="0.25048697"
                           y3="4.33477"
                           yFract="0.51359834"
                           z3="8.50357"
                           zFract="0.38269892"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.04938"
                           xFract="-0.00585071"
                           y3="2.09099"
                           yFract="0.24774763"
                           z3="8.42804"
                           zFract="0.37929973"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23519"
                           xFract="0.50179976"
                           y3="6.32718"
                           yFract="0.74966588"
                           z3="4.2031"
                           zFract="0.18915842"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.28238"
                           xFract="0.507391"
                           y3="2.11182"
                           yFract="0.25021564"
                           z3="8.4170"
                           zFract="0.37880288"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.01251"
                           xFract="0.00148223"
                           y3="2.1431"
                           yFract="0.2539218"
                           z3="4.25538"
                           zFract="0.19151125"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21051"
                           xFract="0.49887559"
                           y3="2.12692"
                           yFract="0.25200474"
                           z3="4.21656"
                           zFract="0.18976418"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00706"
                           xFract="0.00083649"
                           y3="6.3627"
                           yFract="0.75387441"
                           z3="8.39967"
                           zFract="0.37802295"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33367"
                           xFract="0.75043483"
                           y3="2.07605"
                           yFract="0.24597749"
                           z3="6.40991"
                           zFract="0.2884748"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10613"
                           xFract="0.24954147"
                           y3="2.11534"
                           yFract="0.2506327"
                           z3="6.36452"
                           zFract="0.28643204"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01133"
                           xFract="0.00134242"
                           y3="8.43697"
                           yFract="0.999641"
                           z3="6.40189"
                           zFract="0.28811386"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31151"
                           xFract="0.74780924"
                           y3="0.02684"
                           yFract="0.00318009"
                           z3="8.66672"
                           zFract="0.3900414"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33093"
                           xFract="0.75011019"
                           y3="6.34483"
                           yFract="0.75175711"
                           z3="6.36895"
                           zFract="0.28663141"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11985"
                           xFract="0.25116706"
                           y3="-0.03679"
                           yFract="-0.004359"
                           z3="8.62841"
                           zFract="0.38831728"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33401"
                           xFract="0.75047512"
                           y3="4.22095"
                           yFract="0.50011256"
                           z3="4.23747"
                           zFract="0.19070522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11538"
                           xFract="0.25063744"
                           y3="4.22701"
                           yFract="0.50083057"
                           z3="4.27275"
                           zFract="0.19229298"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00675"
                           xFract="0.00079976"
                           y3="4.2335"
                           yFract="0.50159953"
                           z3="6.39314"
                           zFract="0.28772007"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33587"
                           xFract="0.7506955"
                           y3="8.43811"
                           yFract="0.99977607"
                           z3="4.24478"
                           zFract="0.1910342"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1062"
                           xFract="0.24954976"
                           y3="0.0095"
                           yFract="0.00112559"
                           z3="4.24506"
                           zFract="0.1910468"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3213"
                           xFract="0.74896919"
                           y3="4.20648"
                           yFract="0.4983981"
                           z3="8.52474"
                           zFract="0.38365167"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22101"
                           xFract="0.50011967"
                           y3="4.26254"
                           yFract="0.50504028"
                           z3="6.3724"
                           zFract="0.28678668"/>
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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="0.00917"
                           xFract="0.00108649"
                           y3="2.06866"
                           yFract="0.2451019"
                           z3="6.37117"
                           zFract="0.28673132"/>
                     <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="2.2491"
                           xFract="0.26648104"
                           y3="0.05718"
                           yFract="0.00677488"
                           z3="6.32897"
                           zFract="0.28483213"/>
                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.43326"
                           xFract="0.99920142"
                           y3="0.01449"
                           yFract="0.00171682"
                           z3="4.21336"
                           zFract="0.18962016"/>
                     <atom elementType="O"
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                           xFract="0.01001303"
                           y3="0.01956"
                           yFract="0.00231754"
                           z3="8.53276"
                           zFract="0.3840126"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24946445"
                           y3="2.13269"
                           yFract="0.25268839"
                           z3="4.27795"
                           zFract="0.192527"/>
                     <atom elementType="O"
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                           x3="2.11416"
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                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a53" 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.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11611"
                           xFract="0.25072393"
                           y3="2.23069"
                           yFract="0.26429976"
                           z3="9.55343"
                           zFract="0.42994734"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.19842"
                           xFract="0.49744313"
                           y3="0.01051"
                           yFract="0.00124526"
                           z3="6.36373"
                           zFract="0.28639649"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00657"
                           xFract="0.00077844"
                           y3="6.32113"
                           yFract="0.74894905"
                           z3="4.24572"
                           zFract="0.19107651"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11167"
                           xFract="0.25019787"
                           y3="6.35817"
                           yFract="0.75333768"
                           z3="6.39139"
                           zFract="0.28764131"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.25987"
                           xFract="0.50472393"
                           y3="6.33875"
                           yFract="0.75103673"
                           z3="8.42739"
                           zFract="0.37927048"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11374"
                           xFract="0.25044313"
                           y3="4.35625"
                           yFract="0.51614336"
                           z3="8.50027"
                           zFract="0.38255041"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.07714"
                           xFract="-0.00913981"
                           y3="2.08816"
                           yFract="0.24741232"
                           z3="8.42477"
                           zFract="0.37915257"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23516"
                           xFract="0.50179621"
                           y3="6.32718"
                           yFract="0.74966588"
                           z3="4.20301"
                           zFract="0.18915437"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.31195"
                           xFract="0.51089455"
                           y3="2.11059"
                           yFract="0.25006991"
                           z3="8.41315"
                           zFract="0.37862961"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.01132"
                           xFract="0.00134123"
                           y3="2.1427"
                           yFract="0.25387441"
                           z3="4.25315"
                           zFract="0.19141089"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21137"
                           xFract="0.49897749"
                           y3="2.12685"
                           yFract="0.25199645"
                           z3="4.21457"
                           zFract="0.18967462"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00264"
                           xFract="0.0003128"
                           y3="6.36458"
                           yFract="0.75409716"
                           z3="8.39938"
                           zFract="0.3780099"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33386"
                           xFract="0.75045735"
                           y3="2.07631"
                           yFract="0.24600829"
                           z3="6.4053"
                           zFract="0.28826733"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10596"
                           xFract="0.24952133"
                           y3="2.11455"
                           yFract="0.2505391"
                           z3="6.34814"
                           zFract="0.28569487"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01039"
                           xFract="0.00123104"
                           y3="8.43692"
                           yFract="0.99963507"
                           z3="6.40246"
                           zFract="0.28813951"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31183"
                           xFract="0.74784716"
                           y3="0.02463"
                           yFract="0.00291825"
                           z3="8.66632"
                           zFract="0.3900234"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33119"
                           xFract="0.750141"
                           y3="6.34686"
                           yFract="0.75199763"
                           z3="6.3700"
                           zFract="0.28667867"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12031"
                           xFract="0.25122156"
                           y3="-0.06373"
                           yFract="-0.00755095"
                           z3="8.62497"
                           zFract="0.38816247"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33404"
                           xFract="0.75047867"
                           y3="4.22119"
                           yFract="0.500141"
                           z3="4.23763"
                           zFract="0.19071242"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11501"
                           xFract="0.2505936"
                           y3="4.22783"
                           yFract="0.50092773"
                           z3="4.27375"
                           zFract="0.19233798"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00562"
                           xFract="0.00066588"
                           y3="4.23387"
                           yFract="0.50164336"
                           z3="6.39166"
                           zFract="0.28765347"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33593"
                           xFract="0.75070261"
                           y3="8.43758"
                           yFract="0.99971327"
                           z3="4.24463"
                           zFract="0.19102745"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1059"
                           xFract="0.24951422"
                           y3="0.00825"
                           yFract="0.00097749"
                           z3="4.24397"
                           zFract="0.19099775"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32125"
                           xFract="0.74896327"
                           y3="4.21216"
                           yFract="0.49907109"
                           z3="8.52375"
                           zFract="0.38360711"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22225"
                           xFract="0.50026659"
                           y3="4.26392"
                           yFract="0.50520379"
                           z3="6.37024"
                           zFract="0.28668947"/>
                     <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="0.01403"
                           xFract="0.00166232"
                           y3="2.06891"
                           yFract="0.24513152"
                           z3="6.36995"
                           zFract="0.28667642"/>
                     <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="2.24982"
                           xFract="0.26656635"
                           y3="0.0609"
                           yFract="0.00721564"
                           z3="6.32927"
                           zFract="0.28484563"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43326"
                           xFract="0.99920142"
                           y3="0.01457"
                           yFract="0.0017263"
                           z3="4.21119"
                           zFract="0.1895225"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08977"
                           xFract="0.01063626"
                           y3="0.0226"
                           yFract="0.00267773"
                           z3="8.53813"
                           zFract="0.38425428"/>
                     <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="2.10525"
                           xFract="0.2494372"
                           y3="2.13284"
                           yFract="0.25270616"
                           z3="4.27726"
                           zFract="0.19249595"/>
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                           xFract="0.25043246"
                           y3="2.24678"
                           yFract="0.26620616"
                           z3="8.57723"
                           zFract="0.38601395"/>
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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="0.49859953"
                           y3="2.0275"
                           yFract="0.24022512"
                           z3="6.37225"
                           zFract="0.28677993"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.72974882"
                           y3="8.40645"
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                           yFract="0.25556398"
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                           xFract="0.74982938"
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                           yFract="0.25135545"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.26142773"
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                           yFract="0.49588507"
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                           xFract="0.0000"
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                           xFract="0.25117299"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.8">
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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="0.25072867"
                           y3="2.2305"
                           yFract="0.26427725"
                           z3="9.55718"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49738981"
                           y3="0.0108"
                           yFract="0.00127962"
                           z3="6.36382"
                           zFract="0.28640054"/>
                     <atom elementType="Ni"
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                           x3="0.00657"
                           xFract="0.00077844"
                           y3="6.32114"
                           yFract="0.74895024"
                           z3="4.24571"
                           zFract="0.19107606"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11185"
                           xFract="0.25021919"
                           y3="6.35836"
                           yFract="0.75336019"
                           z3="6.39092"
                           zFract="0.28762016"/>
                     <atom elementType="Ni"
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                           x3="4.2608"
                           xFract="0.50483412"
                           y3="6.33895"
                           yFract="0.75106043"
                           z3="8.42744"
                           zFract="0.37927273"/>
                     <atom elementType="Ni"
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                           x3="2.11373"
                           xFract="0.25044194"
                           y3="4.35176"
                           yFract="0.51561137"
                           z3="8.50067"
                           zFract="0.38256841"/>
                     <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"
                           id="a9"
                           x3="-0.07586"
                           xFract="-0.00898815"
                           y3="2.08814"
                           yFract="0.24740995"
                           z3="8.42464"
                           zFract="0.37914671"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23514"
                           xFract="0.50179384"
                           y3="6.32717"
                           yFract="0.74966469"
                           z3="4.20304"
                           zFract="0.18915572"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.31069"
                           xFract="0.51074526"
                           y3="2.1106"
                           yFract="0.25007109"
                           z3="8.41287"
                           zFract="0.37861701"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.01114"
                           xFract="0.00131991"
                           y3="2.14269"
                           yFract="0.25387322"
                           z3="4.25305"
                           zFract="0.19140639"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21154"
                           xFract="0.49899763"
                           y3="2.12686"
                           yFract="0.25199763"
                           z3="4.21446"
                           zFract="0.18966967"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00184"
                           xFract="0.00021801"
                           y3="6.36471"
                           yFract="0.75411256"
                           z3="8.3994"
                           zFract="0.3780108"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33388"
                           xFract="0.75045972"
                           y3="2.07636"
                           yFract="0.24601422"
                           z3="6.4045"
                           zFract="0.28823132"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10597"
                           xFract="0.24952251"
                           y3="2.11469"
                           yFract="0.25055569"
                           z3="6.34932"
                           zFract="0.28574797"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01047"
                           xFract="0.00124052"
                           y3="8.4370"
                           yFract="0.99964455"
                           z3="6.40251"
                           zFract="0.28814176"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.31178"
                           xFract="0.74784123"
                           y3="0.02416"
                           yFract="0.00286256"
                           z3="8.66634"
                           zFract="0.3900243"/>
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                           id="a27"
                           x3="6.33121"
                           xFract="0.75014336"
                           y3="6.34692"
                           yFract="0.75200474"
                           z3="6.37013"
                           zFract="0.28668452"/>
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                           id="a28"
                           x3="2.12032"
                           xFract="0.25122275"
                           y3="-0.06346"
                           yFract="-0.00751896"
                           z3="8.62487"
                           zFract="0.38815797"/>
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                           id="a29"
                           x3="6.33405"
                           xFract="0.75047986"
                           y3="4.2212"
                           yFract="0.50014218"
                           z3="4.23759"
                           zFract="0.19071062"/>
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                           id="a30"
                           x3="2.11502"
                           xFract="0.25059479"
                           y3="4.22796"
                           yFract="0.50094313"
                           z3="4.27377"
                           zFract="0.19233888"/>
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                           x3="0.00567"
                           xFract="0.0006718"
                           y3="4.23382"
                           yFract="0.50163744"
                           z3="6.39177"
                           zFract="0.28765842"/>
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                           x3="6.33596"
                           xFract="0.75070616"
                           y3="8.43751"
                           yFract="0.99970498"
                           z3="4.24465"
                           zFract="0.19102835"/>
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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="0.0000"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24951185"
                           y3="0.00806"
                           yFract="0.00095498"
                           z3="4.2440"
                           zFract="0.1909991"/>
                     <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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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7489609"
                           y3="4.21311"
                           yFract="0.49918365"
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                     <bond atomRefs2="a24 a49" order="S"/>
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                     <bond atomRefs2="a34 a42" order="S"/>
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                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
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                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
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                     <bond atomRefs2="a41 a73" order="S"/>
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                     <bond atomRefs2="a41 a53" 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.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11674"
                           xFract="0.25079858"
                           y3="2.22487"
                           yFract="0.26361019"
                           z3="9.55963"
                           zFract="0.43022637"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.19326"
                           xFract="0.49683175"
                           y3="0.01419"
                           yFract="0.00168128"
                           z3="6.36458"
                           zFract="0.28643474"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00635"
                           xFract="0.00075237"
                           y3="6.32128"
                           yFract="0.74896682"
                           z3="4.24556"
                           zFract="0.19106931"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11334"
                           xFract="0.25039573"
                           y3="6.36065"
                           yFract="0.75363152"
                           z3="6.38609"
                           zFract="0.28740279"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.27369"
                           xFract="0.50636137"
                           y3="6.34212"
                           yFract="0.75143602"
                           z3="8.42831"
                           zFract="0.37931188"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1134"
                           xFract="0.25040284"
                           y3="4.31901"
                           yFract="0.51173104"
                           z3="8.50275"
                           zFract="0.38266202"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.07561"
                           xFract="-0.00895853"
                           y3="2.08611"
                           yFract="0.24716943"
                           z3="8.42135"
                           zFract="0.37899865"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23512"
                           xFract="0.50179147"
                           y3="6.32708"
                           yFract="0.74965403"
                           z3="4.20343"
                           zFract="0.18917327"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.3123"
                           xFract="0.51093602"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.40754"
                           zFract="0.37837714"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0088"
                           xFract="0.00104265"
                           y3="2.14234"
                           yFract="0.25383175"
                           z3="4.25071"
                           zFract="0.19130108"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21357"
                           xFract="0.49923815"
                           y3="2.12694"
                           yFract="0.25200711"
                           z3="4.2121"
                           zFract="0.18956346"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00853"
                           xFract="-0.00101066"
                           y3="6.36688"
                           yFract="0.75436967"
                           z3="8.39972"
                           zFract="0.3780252"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33426"
                           xFract="0.75050474"
                           y3="2.07736"
                           yFract="0.2461327"
                           z3="6.39375"
                           zFract="0.28774752"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10596"
                           xFract="0.24952133"
                           y3="2.11556"
                           yFract="0.25065877"
                           z3="6.35403"
                           zFract="0.28595995"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01088"
                           xFract="0.0012891"
                           y3="8.43787"
                           yFract="0.99974763"
                           z3="6.40357"
                           zFract="0.28818947"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31132"
                           xFract="0.74778673"
                           y3="0.01814"
                           yFract="0.00214929"
                           z3="8.66633"
                           zFract="0.39002385"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33152"
                           xFract="0.75018009"
                           y3="6.34882"
                           yFract="0.75222986"
                           z3="6.37169"
                           zFract="0.28675473"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12065"
                           xFract="0.25126185"
                           y3="-0.07402"
                           yFract="-0.00877014"
                           z3="8.62218"
                           zFract="0.3880369"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33412"
                           xFract="0.75048815"
                           y3="4.22173"
                           yFract="0.50020498"
                           z3="4.23726"
                           zFract="0.19069577"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11479"
                           xFract="0.25056754"
                           y3="4.2297"
                           yFract="0.50114929"
                           z3="4.27444"
                           zFract="0.19236904"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00577"
                           xFract="0.00068365"
                           y3="4.23363"
                           yFract="0.50161493"
                           z3="6.39244"
                           zFract="0.28768857"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33625"
                           xFract="0.75074052"
                           y3="8.43603"
                           yFract="0.99952962"
                           z3="4.2450"
                           zFract="0.1910441"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10541"
                           xFract="0.24945616"
                           y3="0.00551"
                           yFract="0.00065284"
                           z3="4.24373"
                           zFract="0.19098695"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32097"
                           xFract="0.74893009"
                           y3="4.22642"
                           yFract="0.50076066"
                           z3="8.5226"
                           zFract="0.38355536"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22044"
                           xFract="0.50005213"
                           y3="4.26493"
                           yFract="0.50532346"
                           z3="6.36982"
                           zFract="0.28667057"/>
                     <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="0.01246"
                           xFract="0.0014763"
                           y3="2.06881"
                           yFract="0.24511967"
                           z3="6.36972"
                           zFract="0.28666607"/>
                     <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="2.25005"
                           xFract="0.2665936"
                           y3="0.05896"
                           yFract="0.00698578"
                           z3="6.32633"
                           zFract="0.28471332"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.43285"
                           xFract="0.99915284"
                           y3="0.01479"
                           yFract="0.00175237"
                           z3="4.2084"
                           zFract="0.18939694"/>
                     <atom elementType="O"
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                           x3="0.09315"
                           xFract="0.01103673"
                           y3="0.01885"
                           yFract="0.00223341"
                           z3="8.54352"
                           zFract="0.38449685"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24943365"
                           y3="2.13226"
                           yFract="0.25263744"
                           z3="4.26993"
                           zFract="0.19216607"/>
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                           xFract="0.25038033"
                           y3="2.25708"
                           yFract="0.26742654"
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                           zFract="0.38676733"/>
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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="0.49893009"
                           y3="2.02473"
                           yFract="0.23989692"
                           z3="6.37434"
                           zFract="0.28687399"/>
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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="0.72975711"
                           y3="8.41203"
                           yFract="0.99668602"
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                           zFract="0.28360936"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50052014"
                           y3="0.00685"
                           yFract="0.00081161"
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                           zFract="0.18912016"/>
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                           xFract="0.48935664"
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                           yFract="0.0031019"
                           z3="8.50058"
                           zFract="0.38256436"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           x3="6.3395"
                           xFract="0.75112559"
                           y3="2.15671"
                           yFract="0.25553436"
                           z3="4.30789"
                           zFract="0.19387444"/>
                     <atom elementType="O"
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                           x3="6.33047"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a53" 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="2.1180"
                           xFract="0.25094787"
                           y3="2.21204"
                           yFract="0.26209005"
                           z3="9.58918"
                           zFract="0.43155626"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.1917"
                           xFract="0.49664692"
                           y3="0.01624"
                           yFract="0.00192417"
                           z3="6.36504"
                           zFract="0.28645545"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00538"
                           xFract="0.00063744"
                           y3="6.32142"
                           yFract="0.74898341"
                           z3="4.24564"
                           zFract="0.19107291"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1128"
                           xFract="0.25033175"
                           y3="6.36241"
                           yFract="0.75384005"
                           z3="6.38702"
                           zFract="0.28744464"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.28615"
                           xFract="0.50783768"
                           y3="6.34517"
                           yFract="0.75179739"
                           z3="8.42913"
                           zFract="0.37934878"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11351"
                           xFract="0.25041588"
                           y3="4.31563"
                           yFract="0.51133057"
                           z3="8.5029"
                           zFract="0.38266877"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0851"
                           xFract="-0.01008294"
                           y3="2.08234"
                           yFract="0.24672275"
                           z3="8.41737"
                           zFract="0.37881953"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2358"
                           xFract="0.50187204"
                           y3="6.32709"
                           yFract="0.74965521"
                           z3="4.20392"
                           zFract="0.18919532"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.32555"
                           xFract="0.51250592"
                           y3="2.10857"
                           yFract="0.24983057"
                           z3="8.40186"
                           zFract="0.37812151"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00749"
                           xFract="0.00088744"
                           y3="2.14176"
                           yFract="0.25376303"
                           z3="4.2471"
                           zFract="0.19113861"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2148"
                           xFract="0.49938389"
                           y3="2.12683"
                           yFract="0.25199408"
                           z3="4.20844"
                           zFract="0.18939874"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01671"
                           xFract="-0.00197986"
                           y3="6.36901"
                           yFract="0.75462204"
                           z3="8.40067"
                           zFract="0.37806796"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33509"
                           xFract="0.75060308"
                           y3="2.07948"
                           yFract="0.24638389"
                           z3="6.38424"
                           zFract="0.28731953"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10569"
                           xFract="0.24948934"
                           y3="2.11561"
                           yFract="0.25066469"
                           z3="6.35294"
                           zFract="0.28591089"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01084"
                           xFract="0.00128436"
                           y3="8.43839"
                           yFract="0.99980924"
                           z3="6.40528"
                           zFract="0.28826643"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31083"
                           xFract="0.74772867"
                           y3="0.01358"
                           yFract="0.001609"
                           z3="8.66608"
                           zFract="0.3900126"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33185"
                           xFract="0.75021919"
                           y3="6.35204"
                           yFract="0.75261137"
                           z3="6.37208"
                           zFract="0.28677228"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1208"
                           xFract="0.25127962"
                           y3="-0.09361"
                           yFract="-0.01109123"
                           z3="8.61953"
                           zFract="0.38791764"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33414"
                           xFract="0.75049052"
                           y3="4.22337"
                           yFract="0.50039929"
                           z3="4.23714"
                           zFract="0.19069037"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11422"
                           xFract="0.2505"
                           y3="4.23092"
                           yFract="0.50129384"
                           z3="4.27484"
                           zFract="0.19238704"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00574"
                           xFract="0.00068009"
                           y3="4.23454"
                           yFract="0.50172275"
                           z3="6.39327"
                           zFract="0.28772592"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33632"
                           xFract="0.75074882"
                           y3="8.43295"
                           yFract="0.99916469"
                           z3="4.24604"
                           zFract="0.19109091"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="2.10461"
                           xFract="0.24936137"
                           y3="0.00353"
                           yFract="0.00041825"
                           z3="4.24234"
                           zFract="0.19092439"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="6.32064"
                           xFract="0.748891"
                           y3="4.23979"
                           yFract="0.50234479"
                           z3="8.52126"
                           zFract="0.38349505"/>
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                           id="a40"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2202"
                           xFract="0.5000237"
                           y3="4.2675"
                           yFract="0.50562796"
                           z3="6.36913"
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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="0.00163389"
                           y3="2.06893"
                           yFract="0.24513389"
                           z3="6.36896"
                           zFract="0.28663186"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.26641232"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99905806"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.11828"
                           xFract="0.25098104"
                           y3="2.20917"
                           yFract="0.26175"
                           z3="9.59205"
                           zFract="0.43168542"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.1915"
                           xFract="0.49662322"
                           y3="0.01659"
                           yFract="0.00196564"
                           z3="6.36509"
                           zFract="0.2864577"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00517"
                           xFract="0.00061256"
                           y3="6.32145"
                           yFract="0.74898697"
                           z3="4.24569"
                           zFract="0.19107516"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11262"
                           xFract="0.25031043"
                           y3="6.36273"
                           yFract="0.75387796"
                           z3="6.38741"
                           zFract="0.2874622"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.28844"
                           xFract="0.508109"
                           y3="6.34571"
                           yFract="0.75186137"
                           z3="8.42926"
                           zFract="0.37935464"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11359"
                           xFract="0.25042536"
                           y3="4.31667"
                           yFract="0.51145379"
                           z3="8.50295"
                           zFract="0.38267102"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.08718"
                           xFract="-0.01032938"
                           y3="2.08149"
                           yFract="0.24662204"
                           z3="8.41665"
                           zFract="0.37878713"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23594"
                           xFract="0.50188863"
                           y3="6.32711"
                           yFract="0.74965758"
                           z3="4.20404"
                           zFract="0.18920072"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.32843"
                           xFract="0.51284716"
                           y3="2.10825"
                           yFract="0.24979265"
                           z3="8.40083"
                           zFract="0.37807516"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00735"
                           xFract="0.00087085"
                           y3="2.14163"
                           yFract="0.25374763"
                           z3="4.24634"
                           zFract="0.19110441"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21493"
                           xFract="0.49939929"
                           y3="2.12679"
                           yFract="0.25198934"
                           z3="4.20771"
                           zFract="0.18936589"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01806"
                           xFract="-0.00213981"
                           y3="6.36939"
                           yFract="0.75466706"
                           z3="8.40091"
                           zFract="0.37807876"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33527"
                           xFract="0.75062441"
                           y3="2.08002"
                           yFract="0.24644787"
                           z3="6.38263"
                           zFract="0.28724707"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10565"
                           xFract="0.2494846"
                           y3="2.11556"
                           yFract="0.25065877"
                           z3="6.35246"
                           zFract="0.28588929"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01081"
                           xFract="0.00128081"
                           y3="8.43847"
                           yFract="0.99981872"
                           z3="6.40563"
                           zFract="0.28828218"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31073"
                           xFract="0.74771682"
                           y3="0.01291"
                           yFract="0.00152962"
                           z3="8.66604"
                           zFract="0.3900108"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33192"
                           xFract="0.75022749"
                           y3="6.35275"
                           yFract="0.7526955"
                           z3="6.37206"
                           zFract="0.28677138"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12081"
                           xFract="0.25128081"
                           y3="-0.09753"
                           yFract="-0.01155569"
                           z3="8.61914"
                           zFract="0.38790009"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33413"
                           xFract="0.75048934"
                           y3="4.22374"
                           yFract="0.50044313"
                           z3="4.23713"
                           zFract="0.19068992"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11409"
                           xFract="0.2504846"
                           y3="4.23111"
                           yFract="0.50131635"
                           z3="4.27492"
                           zFract="0.19239064"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00574"
                           xFract="0.00068009"
                           y3="4.23481"
                           yFract="0.50175474"
                           z3="6.39344"
                           zFract="0.28773357"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33631"
                           xFract="0.75074763"
                           y3="8.43225"
                           yFract="0.99908175"
                           z3="4.24629"
                           zFract="0.19110216"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="2.10444"
                           xFract="0.24934123"
                           y3="0.0032"
                           yFract="0.00037915"
                           z3="4.24199"
                           zFract="0.19090864"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32059"
                           xFract="0.74888507"
                           y3="4.24218"
                           yFract="0.50262796"
                           z3="8.52101"
                           zFract="0.3834838"/>
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                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22022"
                           xFract="0.50002607"
                           y3="4.26809"
                           yFract="0.50569787"
                           z3="6.36903"
                           zFract="0.28663501"/>
                     <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="0.01415"
                           xFract="0.00167654"
                           y3="2.06897"
                           yFract="0.24513863"
                           z3="6.36877"
                           zFract="0.28662331"/>
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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="2.24811"
                           xFract="0.26636374"
                           y3="0.0616"
                           yFract="0.00729858"
                           z3="6.32162"
                           zFract="0.28450135"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="8.43184"
                           xFract="0.99903318"
                           y3="0.01514"
                           yFract="0.00179384"
                           z3="4.2043"
                           zFract="0.18921242"/>
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                           id="a48"
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                           xFract="0.01162796"
                           y3="0.01668"
                           yFract="0.0019763"
                           z3="8.55266"
                           zFract="0.38490819"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" 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.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="2.12083"
                           xFract="0.25128318"
                           y3="2.18336"
                           yFract="0.25869194"
                           z3="9.61787"
                           zFract="0.43284743"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.1897"
                           xFract="0.49640995"
                           y3="0.01967"
                           yFract="0.00233057"
                           z3="6.36553"
                           zFract="0.2864775"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00325"
                           xFract="0.00038507"
                           y3="6.32177"
                           yFract="0.74902488"
                           z3="4.24606"
                           zFract="0.19109181"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11094"
                           xFract="0.25011137"
                           y3="6.36553"
                           yFract="0.75420972"
                           z3="6.39086"
                           zFract="0.28761746"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.3090"
                           xFract="0.51054502"
                           y3="6.35057"
                           yFract="0.7524372"
                           z3="8.43036"
                           zFract="0.37940414"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11424"
                           xFract="0.25050237"
                           y3="4.32596"
                           yFract="0.5125545"
                           z3="8.50338"
                           zFract="0.38269037"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10587"
                           xFract="-0.01254384"
                           y3="2.0739"
                           yFract="0.24572275"
                           z3="8.41015"
                           zFract="0.3784946"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23716"
                           xFract="0.50203318"
                           y3="6.32726"
                           yFract="0.74967536"
                           z3="4.20504"
                           zFract="0.18924572"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.3544"
                           xFract="0.51592417"
                           y3="2.1053"
                           yFract="0.24944313"
                           z3="8.39165"
                           zFract="0.37766202"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00604"
                           xFract="0.00071564"
                           y3="2.14048"
                           yFract="0.25361137"
                           z3="4.23955"
                           zFract="0.19079883"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21617"
                           xFract="0.49954621"
                           y3="2.12639"
                           yFract="0.25194194"
                           z3="4.20115"
                           zFract="0.18907066"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.03022"
                           xFract="-0.00358057"
                           y3="6.3728"
                           yFract="0.75507109"
                           z3="8.40306"
                           zFract="0.37817552"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33683"
                           xFract="0.75080924"
                           y3="2.08488"
                           yFract="0.2470237"
                           z3="6.36817"
                           zFract="0.28659631"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10525"
                           xFract="0.2494372"
                           y3="2.11511"
                           yFract="0.25060545"
                           z3="6.34813"
                           zFract="0.28569442"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01058"
                           xFract="0.00125355"
                           y3="8.43923"
                           yFract="0.99990877"
                           z3="6.40885"
                           zFract="0.28842709"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3098"
                           xFract="0.74760664"
                           y3="0.00688"
                           yFract="0.00081517"
                           z3="8.66566"
                           zFract="0.3899937"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33261"
                           xFract="0.75030924"
                           y3="6.35909"
                           yFract="0.75344668"
                           z3="6.37188"
                           zFract="0.28676328"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12093"
                           xFract="0.25129502"
                           y3="-0.13276"
                           yFract="-0.01572986"
                           z3="8.61569"
                           zFract="0.38774482"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33407"
                           xFract="0.75048223"
                           y3="4.22704"
                           yFract="0.50083412"
                           z3="4.23706"
                           zFract="0.19068677"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11298"
                           xFract="0.25035308"
                           y3="4.23274"
                           yFract="0.50150948"
                           z3="4.2756"
                           zFract="0.19242124"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00577"
                           xFract="0.00068365"
                           y3="4.23725"
                           yFract="0.50204384"
                           z3="6.39504"
                           zFract="0.28780558"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33628"
                           xFract="0.75074408"
                           y3="8.42596"
                           yFract="0.99833649"
                           z3="4.24856"
                           zFract="0.19120432"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10286"
                           xFract="0.24915403"
                           y3="0.00026"
                           yFract="0.00003081"
                           z3="4.23889"
                           zFract="0.19076913"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32008"
                           xFract="0.74882464"
                           y3="4.26362"
                           yFract="0.50516825"
                           z3="8.51878"
                           zFract="0.38338344"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22044"
                           xFract="0.50005213"
                           y3="4.27346"
                           yFract="0.50633412"
                           z3="6.36812"
                           zFract="0.28659406"/>
                     <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="0.01744"
                           xFract="0.00206635"
                           y3="2.06937"
                           yFract="0.24518602"
                           z3="6.36704"
                           zFract="0.28654545"/>
                     <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="2.24438"
                           xFract="0.2659218"
                           y3="0.06678"
                           yFract="0.00791232"
                           z3="6.31423"
                           zFract="0.28416877"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42997"
                           xFract="0.99881161"
                           y3="0.01566"
                           yFract="0.00185545"
                           z3="4.19819"
                           zFract="0.18893744"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10528"
                           xFract="0.01247393"
                           y3="0.01367"
                           yFract="0.00161967"
                           z3="8.56679"
                           zFract="0.3855441"/>
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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="0.24941114"
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                           yFract="0.25244787"
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                           zFract="0.19140909"/>
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                           xFract="0.24982701"
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                           yFract="0.2695"
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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="0.23882464"
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                           zFract="0.28696535"/>
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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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                           yFract="0.5000"
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                           xFract="0.26290758"
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                           yFract="0.4947109"
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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.16">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.25117536"
                           y3="2.19254"
                           yFract="0.25977962"
                           z3="9.60869"
                           zFract="0.43243429"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.19034"
                           xFract="0.49648578"
                           y3="0.01857"
                           yFract="0.00220024"
                           z3="6.36537"
                           zFract="0.2864703"/>
                     <atom elementType="Ni"
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                           x3="0.00393"
                           xFract="0.00046564"
                           y3="6.32165"
                           yFract="0.74901066"
                           z3="4.24593"
                           zFract="0.19108596"/>
                     <atom elementType="Ni"
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                           x3="2.11153"
                           xFract="0.25018128"
                           y3="6.36454"
                           yFract="0.75409242"
                           z3="6.38963"
                           zFract="0.28756211"/>
                     <atom elementType="Ni"
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                           x3="4.30169"
                           xFract="0.50967891"
                           y3="6.34884"
                           yFract="0.75223223"
                           z3="8.42997"
                           zFract="0.37938659"/>
                     <atom elementType="Ni"
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                           x3="2.11401"
                           xFract="0.25047512"
                           y3="4.32265"
                           yFract="0.51216232"
                           z3="8.50322"
                           zFract="0.38268317"/>
                     <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"
                           id="a9"
                           x3="-0.09923"
                           xFract="-0.01175711"
                           y3="2.0766"
                           yFract="0.24604265"
                           z3="8.41246"
                           zFract="0.37859856"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23673"
                           xFract="0.50198223"
                           y3="6.32721"
                           yFract="0.74966943"
                           z3="4.20468"
                           zFract="0.18922952"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.34517"
                           xFract="0.51483057"
                           y3="2.10635"
                           yFract="0.24956754"
                           z3="8.39491"
                           zFract="0.37780873"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0065"
                           xFract="0.00077014"
                           y3="2.14089"
                           yFract="0.25365995"
                           z3="4.24197"
                           zFract="0.19090774"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21573"
                           xFract="0.49949408"
                           y3="2.12653"
                           yFract="0.25195853"
                           z3="4.20348"
                           zFract="0.18917552"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02589"
                           xFract="-0.00306754"
                           y3="6.37159"
                           yFract="0.75492773"
                           z3="8.4023"
                           zFract="0.37814131"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33627"
                           xFract="0.75074289"
                           y3="2.08315"
                           yFract="0.24681872"
                           z3="6.37331"
                           zFract="0.28682763"/>
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                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10539"
                           xFract="0.24945379"
                           y3="2.11527"
                           yFract="0.25062441"
                           z3="6.34967"
                           zFract="0.28576373"/>
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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="a23"
                           x3="0.01066"
                           xFract="0.00126303"
                           y3="8.43896"
                           yFract="0.99987678"
                           z3="6.40771"
                           zFract="0.28837579"/>
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                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="6.31013"
                           xFract="0.74764573"
                           y3="0.00902"
                           yFract="0.00106872"
                           z3="8.6658"
                           zFract="0.3900"/>
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                           id="a27"
                           x3="6.33236"
                           xFract="0.75027962"
                           y3="6.35684"
                           yFract="0.75318009"
                           z3="6.37194"
                           zFract="0.28676598"/>
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                           id="a28"
                           x3="2.12089"
                           xFract="0.25129028"
                           y3="-0.12023"
                           yFract="-0.01424526"
                           z3="8.61692"
                           zFract="0.38780018"/>
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                           id="a29"
                           x3="6.33409"
                           xFract="0.7504846"
                           y3="4.22587"
                           yFract="0.5006955"
                           z3="4.23709"
                           zFract="0.19068812"/>
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                           x3="2.11338"
                           xFract="0.25040047"
                           y3="4.23216"
                           yFract="0.50144076"
                           z3="4.27536"
                           zFract="0.19241044"/>
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                           x3="0.00576"
                           xFract="0.00068246"
                           y3="4.23638"
                           yFract="0.50194076"
                           z3="6.39447"
                           zFract="0.28777993"/>
                     <atom elementType="Zn"
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                           x3="6.33629"
                           xFract="0.75074526"
                           y3="8.4282"
                           yFract="0.9986019"
                           z3="4.24775"
                           zFract="0.19116787"/>
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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="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24922038"
                           y3="0.00131"
                           yFract="0.00015521"
                           z3="4.23999"
                           zFract="0.19081863"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.32026"
                           xFract="0.74884597"
                           y3="4.2560"
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                     <bond atomRefs2="a34 a67" order="S"/>
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                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
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                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
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                     <bond atomRefs2="a41 a53" 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.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12115"
                           xFract="0.25132109"
                           y3="2.18233"
                           yFract="0.25856991"
                           z3="9.62101"
                           zFract="0.43298875"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.18969"
                           xFract="0.49640877"
                           y3="0.01916"
                           yFract="0.00227014"
                           z3="6.3649"
                           zFract="0.28644914"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00386"
                           xFract="0.00045735"
                           y3="6.32185"
                           yFract="0.74903436"
                           z3="4.2462"
                           zFract="0.19109811"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11106"
                           xFract="0.25012559"
                           y3="6.36484"
                           yFract="0.75412796"
                           z3="6.38923"
                           zFract="0.2875441"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.30292"
                           xFract="0.50982464"
                           y3="6.34915"
                           yFract="0.75226896"
                           z3="8.42961"
                           zFract="0.37937039"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11456"
                           xFract="0.25054028"
                           y3="4.33311"
                           yFract="0.51340166"
                           z3="8.50604"
                           zFract="0.38281008"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.09919"
                           xFract="-0.01175237"
                           y3="2.07444"
                           yFract="0.24578673"
                           z3="8.41311"
                           zFract="0.37862781"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23655"
                           xFract="0.5019609"
                           y3="6.32742"
                           yFract="0.74969431"
                           z3="4.20504"
                           zFract="0.18924572"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.34753"
                           xFract="0.51511019"
                           y3="2.10563"
                           yFract="0.24948223"
                           z3="8.39623"
                           zFract="0.37786814"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00754"
                           xFract="0.00089336"
                           y3="2.14059"
                           yFract="0.25362441"
                           z3="4.24077"
                           zFract="0.19085374"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21473"
                           xFract="0.49937559"
                           y3="2.12615"
                           yFract="0.25191351"
                           z3="4.20288"
                           zFract="0.18914851"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02523"
                           xFract="-0.00298934"
                           y3="6.37169"
                           yFract="0.75493957"
                           z3="8.40341"
                           zFract="0.37819127"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33645"
                           xFract="0.75076422"
                           y3="2.08554"
                           yFract="0.2471019"
                           z3="6.3741"
                           zFract="0.28686319"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10565"
                           xFract="0.2494846"
                           y3="2.11495"
                           yFract="0.25058649"
                           z3="6.34854"
                           zFract="0.28571287"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01059"
                           xFract="0.00125474"
                           y3="8.43907"
                           yFract="0.99988981"
                           z3="6.40835"
                           zFract="0.28840459"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30984"
                           xFract="0.74761137"
                           y3="0.01097"
                           yFract="0.00129976"
                           z3="8.66616"
                           zFract="0.3900162"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33277"
                           xFract="0.7503282"
                           y3="6.35859"
                           yFract="0.75338744"
                           z3="6.37104"
                           zFract="0.28672547"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12095"
                           xFract="0.25129739"
                           y3="-0.1213"
                           yFract="-0.01437204"
                           z3="8.61907"
                           zFract="0.38789694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33389"
                           xFract="0.7504609"
                           y3="4.22639"
                           yFract="0.50075711"
                           z3="4.23719"
                           zFract="0.19069262"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1132"
                           xFract="0.25037915"
                           y3="4.23172"
                           yFract="0.50138863"
                           z3="4.27557"
                           zFract="0.19241989"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00605"
                           xFract="0.00071682"
                           y3="4.23772"
                           yFract="0.50209953"
                           z3="6.39504"
                           zFract="0.28780558"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33612"
                           xFract="0.75072512"
                           y3="8.42657"
                           yFract="0.99840877"
                           z3="4.24861"
                           zFract="0.19120657"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10304"
                           xFract="0.24917536"
                           y3="0.00146"
                           yFract="0.00017299"
                           z3="4.23879"
                           zFract="0.19076463"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32026"
                           xFract="0.74884597"
                           y3="4.25512"
                           yFract="0.50416114"
                           z3="8.5198"
                           zFract="0.38342934"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22057"
                           xFract="0.50006754"
                           y3="4.27304"
                           yFract="0.50628436"
                           z3="6.36903"
                           zFract="0.28663501"/>
                     <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="0.01755"
                           xFract="0.00207938"
                           y3="2.0696"
                           yFract="0.24521327"
                           z3="6.36705"
                           zFract="0.2865459"/>
                     <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="2.24414"
                           xFract="0.26589336"
                           y3="0.06677"
                           yFract="0.00791114"
                           z3="6.31541"
                           zFract="0.28422187"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42961"
                           xFract="0.99876896"
                           y3="0.01547"
                           yFract="0.00183294"
                           z3="4.19968"
                           zFract="0.1890045"/>
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                           x3="0.10299"
                           xFract="0.01220261"
                           y3="0.01325"
                           yFract="0.00156991"
                           z3="8.56441"
                           zFract="0.38543699"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24942773"
                           y3="2.13153"
                           yFract="0.25255095"
                           z3="4.25633"
                           zFract="0.19155401"/>
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                           xFract="0.24973223"
                           y3="2.27218"
                           yFract="0.26921564"
                           z3="8.64915"
                           zFract="0.38925068"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49840758"
                           y3="2.01666"
                           yFract="0.23894076"
                           z3="6.37415"
                           zFract="0.28686544"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7293128"
                           y3="8.43251"
                           yFract="0.99911256"
                           z3="6.3113"
                           zFract="0.2840369"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50078081"
                           y3="0.00788"
                           yFract="0.00093365"
                           z3="4.19909"
                           zFract="0.18897795"/>
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                           xFract="0.48786967"
                           y3="0.02589"
                           yFract="0.00306754"
                           z3="8.51196"
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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="6.33903"
                           xFract="0.75106991"
                           y3="2.15753"
                           yFract="0.25563152"
                           z3="4.30049"
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                     <atom elementType="O"
                           id="a61"
                           x3="6.33769"
                           xFract="0.75091114"
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <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.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>
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                           x3="2.12254"
                           xFract="0.25148578"
                           y3="2.17081"
                           yFract="0.25720498"
                           z3="9.63492"
                           zFract="0.43361476"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.18896"
                           xFract="0.49632227"
                           y3="0.01982"
                           yFract="0.00234834"
                           z3="6.36436"
                           zFract="0.28642484"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00378"
                           xFract="0.00044787"
                           y3="6.32206"
                           yFract="0.74905924"
                           z3="4.2465"
                           zFract="0.19111161"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11053"
                           xFract="0.2500628"
                           y3="6.36518"
                           yFract="0.75416825"
                           z3="6.38878"
                           zFract="0.28752385"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.30432"
                           xFract="0.50999052"
                           y3="6.34949"
                           yFract="0.75230924"
                           z3="8.42921"
                           zFract="0.37935239"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11519"
                           xFract="0.25061493"
                           y3="4.34493"
                           yFract="0.51480213"
                           z3="8.50923"
                           zFract="0.38295365"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.09914"
                           xFract="-0.01174645"
                           y3="2.0720"
                           yFract="0.24549763"
                           z3="8.41385"
                           zFract="0.37866112"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23635"
                           xFract="0.5019372"
                           y3="6.32765"
                           yFract="0.74972156"
                           z3="4.20544"
                           zFract="0.18926373"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.35021"
                           xFract="0.51542773"
                           y3="2.10481"
                           yFract="0.24938507"
                           z3="8.39771"
                           zFract="0.37793474"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00872"
                           xFract="0.00103318"
                           y3="2.14025"
                           yFract="0.25358412"
                           z3="4.23941"
                           zFract="0.19079253"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21359"
                           xFract="0.49924052"
                           y3="2.12572"
                           yFract="0.25186256"
                           z3="4.2022"
                           zFract="0.18911791"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="-0.02447"
                           xFract="-0.00289929"
                           y3="6.3718"
                           yFract="0.75495261"
                           z3="8.40466"
                           zFract="0.37824752"/>
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                           x3="6.33666"
                           xFract="0.7507891"
                           y3="2.08823"
                           yFract="0.24742062"
                           z3="6.37498"
                           zFract="0.28690279"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10595"
                           xFract="0.24952014"
                           y3="2.11459"
                           yFract="0.25054384"
                           z3="6.34727"
                           zFract="0.28565572"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0105"
                           xFract="0.00124408"
                           y3="8.4392"
                           yFract="0.99990521"
                           z3="6.40907"
                           zFract="0.28843699"/>
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                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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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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                           xFract="0.74757227"
                           y3="0.01316"
                           yFract="0.00155924"
                           z3="8.66657"
                           zFract="0.39003465"/>
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                           xFract="0.75038389"
                           y3="6.36056"
                           yFract="0.75362085"
                           z3="6.37003"
                           zFract="0.28668002"/>
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                           x3="2.12102"
                           xFract="0.25130569"
                           y3="-0.1225"
                           yFract="-0.01451422"
                           z3="8.6215"
                           zFract="0.3880063"/>
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                           xFract="0.75043483"
                           y3="4.22699"
                           yFract="0.5008282"
                           z3="4.2373"
                           zFract="0.19069757"/>
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                           x3="2.1130"
                           xFract="0.25035545"
                           y3="4.23122"
                           yFract="0.50132938"
                           z3="4.27582"
                           zFract="0.19243114"/>
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                           xFract="0.00075355"
                           y3="4.23923"
                           yFract="0.50227844"
                           z3="6.39567"
                           zFract="0.28783393"/>
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                           xFract="0.75070142"
                           y3="8.42473"
                           yFract="0.99819076"
                           z3="4.24957"
                           zFract="0.19124977"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           xFract="0.24912559"
                           y3="0.00164"
                           yFract="0.00019431"
                           z3="4.23744"
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                           xFract="0.7500"
                           y3="2.1100"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.12325"
                           xFract="0.25156991"
                           y3="2.16539"
                           yFract="0.2565628"
                           z3="9.63626"
                           zFract="0.43367507"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.18839"
                           xFract="0.49625474"
                           y3="0.0205"
                           yFract="0.00242891"
                           z3="6.3642"
                           zFract="0.28641764"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00387"
                           xFract="0.00045853"
                           y3="6.32217"
                           yFract="0.74907227"
                           z3="4.24665"
                           zFract="0.19111836"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11025"
                           xFract="0.25002962"
                           y3="6.36516"
                           yFract="0.75416588"
                           z3="6.38794"
                           zFract="0.28748605"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.30449"
                           xFract="0.51001066"
                           y3="6.34975"
                           yFract="0.75234005"
                           z3="8.42893"
                           zFract="0.37933978"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11532"
                           xFract="0.25063033"
                           y3="4.34552"
                           yFract="0.51487204"
                           z3="8.51194"
                           zFract="0.38307561"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.09676"
                           xFract="-0.01146445"
                           y3="2.0711"
                           yFract="0.245391"
                           z3="8.41484"
                           zFract="0.37870567"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23605"
                           xFract="0.50190166"
                           y3="6.32769"
                           yFract="0.7497263"
                           z3="4.20555"
                           zFract="0.18926868"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.34909"
                           xFract="0.51529502"
                           y3="2.10458"
                           yFract="0.24935782"
                           z3="8.39894"
                           zFract="0.3779901"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00916"
                           xFract="0.00108531"
                           y3="2.1401"
                           yFract="0.25356635"
                           z3="4.23921"
                           zFract="0.19078353"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21317"
                           xFract="0.49919076"
                           y3="2.12555"
                           yFract="0.25184242"
                           z3="4.20232"
                           zFract="0.18912331"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02398"
                           xFract="-0.00284123"
                           y3="6.3718"
                           yFract="0.75495261"
                           z3="8.40531"
                           zFract="0.37827678"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33668"
                           xFract="0.75079147"
                           y3="2.08949"
                           yFract="0.24756991"
                           z3="6.37584"
                           zFract="0.28694149"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10612"
                           xFract="0.24954028"
                           y3="2.11468"
                           yFract="0.2505545"
                           z3="6.34734"
                           zFract="0.28565887"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01045"
                           xFract="0.00123815"
                           y3="8.43946"
                           yFract="0.99993602"
                           z3="6.4094"
                           zFract="0.28845185"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30939"
                           xFract="0.74755806"
                           y3="0.01475"
                           yFract="0.00174763"
                           z3="8.66705"
                           zFract="0.39005626"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33359"
                           xFract="0.75042536"
                           y3="6.36141"
                           yFract="0.75372156"
                           z3="6.3701"
                           zFract="0.28668317"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12107"
                           xFract="0.25131161"
                           y3="-0.12133"
                           yFract="-0.01437559"
                           z3="8.62321"
                           zFract="0.38808326"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33349"
                           xFract="0.75041351"
                           y3="4.22697"
                           yFract="0.50082583"
                           z3="4.23726"
                           zFract="0.19069577"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11302"
                           xFract="0.25035782"
                           y3="4.23087"
                           yFract="0.50128791"
                           z3="4.2762"
                           zFract="0.19244824"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0067"
                           xFract="0.00079384"
                           y3="4.2399"
                           yFract="0.50235782"
                           z3="6.39598"
                           zFract="0.28784788"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33579"
                           xFract="0.75068602"
                           y3="8.42434"
                           yFract="0.99814455"
                           z3="4.25022"
                           zFract="0.19127903"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10246"
                           xFract="0.24910664"
                           y3="0.00182"
                           yFract="0.00021564"
                           z3="4.2369"
                           zFract="0.19067957"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32048"
                           xFract="0.74887204"
                           y3="4.25322"
                           yFract="0.50393602"
                           z3="8.52052"
                           zFract="0.38346175"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22048"
                           xFract="0.50005687"
                           y3="4.27535"
                           yFract="0.50655806"
                           z3="6.37024"
                           zFract="0.28668947"/>
                     <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="0.01928"
                           xFract="0.00228436"
                           y3="2.07018"
                           yFract="0.24528199"
                           z3="6.36646"
                           zFract="0.28651935"/>
                     <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="2.24157"
                           xFract="0.26558886"
                           y3="0.06905"
                           yFract="0.00818128"
                           z3="6.31348"
                           zFract="0.28413501"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42807"
                           xFract="0.99858649"
                           y3="0.01545"
                           yFract="0.00183057"
                           z3="4.19882"
                           zFract="0.1889658"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10343"
                           xFract="0.01225474"
                           y3="0.01061"
                           yFract="0.00125711"
                           z3="8.56838"
                           zFract="0.38561566"/>
                     <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="0.24944194"
                           y3="2.13259"
                           yFract="0.25267654"
                           z3="4.25625"
                           zFract="0.19155041"/>
                     <atom elementType="O"
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                           x3="2.10465"
                           xFract="0.24936611"
                           y3="2.27428"
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                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" 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.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="2.12444"
                           xFract="0.2517109"
                           y3="2.15686"
                           yFract="0.25555213"
                           z3="9.64236"
                           zFract="0.43394959"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.18756"
                           xFract="0.4961564"
                           y3="0.0216"
                           yFract="0.00255924"
                           z3="6.36411"
                           zFract="0.28641359"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00401"
                           xFract="0.00047512"
                           y3="6.32233"
                           yFract="0.74909123"
                           z3="4.24686"
                           zFract="0.19112781"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10983"
                           xFract="0.24997986"
                           y3="6.36498"
                           yFract="0.75414455"
                           z3="6.38666"
                           zFract="0.28742844"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.30461"
                           xFract="0.51002488"
                           y3="6.35021"
                           yFract="0.75239455"
                           z3="8.42848"
                           zFract="0.37931953"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11545"
                           xFract="0.25064573"
                           y3="4.34282"
                           yFract="0.51455213"
                           z3="8.51656"
                           zFract="0.38328353"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.09208"
                           xFract="-0.01090995"
                           y3="2.07005"
                           yFract="0.24526659"
                           z3="8.41669"
                           zFract="0.37878893"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23555"
                           xFract="0.50184242"
                           y3="6.32769"
                           yFract="0.7497263"
                           z3="4.20566"
                           zFract="0.18927363"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.34625"
                           xFract="0.51495853"
                           y3="2.10438"
                           yFract="0.24933412"
                           z3="8.40095"
                           zFract="0.37808056"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00964"
                           xFract="0.00114218"
                           y3="2.13993"
                           yFract="0.25354621"
                           z3="4.23923"
                           zFract="0.19078443"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21274"
                           xFract="0.49913981"
                           y3="2.12537"
                           yFract="0.25182109"
                           z3="4.20272"
                           zFract="0.18914131"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02335"
                           xFract="-0.00276659"
                           y3="6.37181"
                           yFract="0.75495379"
                           z3="8.40623"
                           zFract="0.37831818"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33669"
                           xFract="0.75079265"
                           y3="2.09121"
                           yFract="0.2477737"
                           z3="6.3772"
                           zFract="0.2870027"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10636"
                           xFract="0.24956872"
                           y3="2.11497"
                           yFract="0.25058886"
                           z3="6.34781"
                           zFract="0.28568002"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01035"
                           xFract="0.0012263"
                           y3="8.43998"
                           yFract="0.99999763"
                           z3="6.40989"
                           zFract="0.2884739"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30925"
                           xFract="0.74754147"
                           y3="0.01723"
                           yFract="0.00204147"
                           z3="8.66796"
                           zFract="0.39009721"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33417"
                           xFract="0.75049408"
                           y3="6.36257"
                           yFract="0.753859"
                           z3="6.37068"
                           zFract="0.28670927"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12117"
                           xFract="0.25132346"
                           y3="-0.11903"
                           yFract="-0.01410308"
                           z3="8.62591"
                           zFract="0.38820477"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33318"
                           xFract="0.75037678"
                           y3="4.22681"
                           yFract="0.50080687"
                           z3="4.2371"
                           zFract="0.19068857"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11311"
                           xFract="0.25036848"
                           y3="4.23034"
                           yFract="0.50122512"
                           z3="4.27691"
                           zFract="0.1924802"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00728"
                           xFract="0.00086256"
                           y3="4.24082"
                           yFract="0.50246682"
                           z3="6.39641"
                           zFract="0.28786724"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33561"
                           xFract="0.75066469"
                           y3="8.4241"
                           yFract="0.99811611"
                           z3="4.25126"
                           zFract="0.19132583"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10224"
                           xFract="0.24908057"
                           y3="0.0021"
                           yFract="0.00024882"
                           z3="4.23624"
                           zFract="0.19064986"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3210"
                           xFract="0.74893365"
                           y3="4.25201"
                           yFract="0.50379265"
                           z3="8.5214"
                           zFract="0.38350135"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21977"
                           xFract="0.49997275"
                           y3="4.27614"
                           yFract="0.50665166"
                           z3="6.37115"
                           zFract="0.28673042"/>
                     <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="0.01951"
                           xFract="0.00231161"
                           y3="2.0704"
                           yFract="0.24530806"
                           z3="6.36694"
                           zFract="0.28654095"/>
                     <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="2.24036"
                           xFract="0.2654455"
                           y3="0.06892"
                           yFract="0.00816588"
                           z3="6.31336"
                           zFract="0.28412961"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42765"
                           xFract="0.99853673"
                           y3="0.01543"
                           yFract="0.0018282"
                           z3="4.19877"
                           zFract="0.18896355"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10385"
                           xFract="0.0123045"
                           y3="0.0092"
                           yFract="0.00109005"
                           z3="8.56967"
                           zFract="0.38567372"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10527"
                           xFract="0.24943957"
                           y3="2.1332"
                           yFract="0.25274882"
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                           zFract="0.19156841"/>
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                           xFract="0.24918009"
                           y3="2.27726"
                           yFract="0.26981754"
                           z3="8.67892"
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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="0.49808294"
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                           yFract="0.2387346"
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                           zFract="0.28672952"/>
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.25200118"
                           y3="2.1399"
                           yFract="0.25354265"
                           z3="9.6585"
                           zFract="0.43467597"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.1860"
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                           y3="0.0238"
                           yFract="0.00281991"
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                           zFract="0.28641179"/>
                     <atom elementType="Ni"
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                           x3="0.00428"
                           xFract="0.00050711"
                           y3="6.32262"
                           yFract="0.74912559"
                           z3="4.24724"
                           zFract="0.19114491"/>
                     <atom elementType="Ni"
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                           x3="2.10899"
                           xFract="0.24988033"
                           y3="6.36448"
                           yFract="0.75408531"
                           z3="6.38416"
                           zFract="0.28731593"/>
                     <atom elementType="Ni"
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                           x3="4.3047"
                           xFract="0.51003555"
                           y3="6.35117"
                           yFract="0.75250829"
                           z3="8.42759"
                           zFract="0.37927948"/>
                     <atom elementType="Ni"
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                           x3="2.11567"
                           xFract="0.2506718"
                           y3="4.33377"
                           yFract="0.51347986"
                           z3="8.52609"
                           zFract="0.38371242"/>
                     <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"
                           id="a9"
                           x3="-0.08182"
                           xFract="-0.00969431"
                           y3="2.06834"
                           yFract="0.24506398"
                           z3="8.42068"
                           zFract="0.3789685"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23453"
                           xFract="0.50172156"
                           y3="6.32763"
                           yFract="0.74971919"
                           z3="4.20582"
                           zFract="0.18928083"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.3395"
                           xFract="0.51415877"
                           y3="2.10413"
                           yFract="0.2493045"
                           z3="8.40501"
                           zFract="0.37826328"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.01035"
                           xFract="0.0012263"
                           y3="2.13964"
                           yFract="0.25351185"
                           z3="4.23962"
                           zFract="0.19080198"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21211"
                           xFract="0.49906517"
                           y3="2.1251"
                           yFract="0.2517891"
                           z3="4.20373"
                           zFract="0.18918677"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02225"
                           xFract="-0.00263626"
                           y3="6.37183"
                           yFract="0.75495616"
                           z3="8.40794"
                           zFract="0.37839514"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33666"
                           xFract="0.7507891"
                           y3="2.09438"
                           yFract="0.24814929"
                           z3="6.37991"
                           zFract="0.28712466"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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"/>
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                           x3="2.10677"
                           xFract="0.2496173"
                           y3="2.11569"
                           yFract="0.25067417"
                           z3="6.34912"
                           zFract="0.28573897"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01012"
                           xFract="0.00119905"
                           y3="0.00112"
                           yFract="0.0001327"
                           z3="6.41083"
                           zFract="0.2885162"/>
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                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30904"
                           xFract="0.74751659"
                           y3="0.02217"
                           yFract="0.00262678"
                           z3="8.66991"
                           zFract="0.39018497"/>
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                           id="a27"
                           x3="6.33537"
                           xFract="0.75063626"
                           y3="6.3647"
                           yFract="0.75411137"
                           z3="6.37231"
                           zFract="0.28678263"/>
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                           id="a28"
                           x3="2.12136"
                           xFract="0.25134597"
                           y3="-0.11397"
                           yFract="-0.01350355"
                           z3="8.63129"
                           zFract="0.38844689"/>
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                           id="a29"
                           x3="6.33255"
                           xFract="0.75030213"
                           y3="4.22637"
                           yFract="0.50075474"
                           z3="4.23671"
                           zFract="0.19067102"/>
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                           id="a30"
                           x3="2.11335"
                           xFract="0.25039692"
                           y3="4.22931"
                           yFract="0.50110308"
                           z3="4.27843"
                           zFract="0.1925486"/>
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                           x3="0.00851"
                           xFract="0.00100829"
                           y3="4.2425"
                           yFract="0.50266588"
                           z3="6.39721"
                           zFract="0.28790324"/>
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                           x3="6.33525"
                           xFract="0.75062204"
                           y3="8.4240"
                           yFract="0.99810427"
                           z3="4.25337"
                           zFract="0.19142079"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24903555"
                           y3="0.00267"
                           yFract="0.00031635"
                           z3="4.23511"
                           zFract="0.19059901"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.74907464"
                           y3="4.24985"
                           yFract="0.50353673"
                           z3="8.52331"
                           zFract="0.38358731"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21816"
                           xFract="0.49978199"
                           y3="4.27751"
                           yFract="0.50681398"
                           z3="6.37302"
                           zFract="0.28681458"/>
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                     <bond atomRefs2="a18 a61" order="S"/>
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                     <bond atomRefs2="a22 a59" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
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                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
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                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
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                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a78" 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.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12823"
                           xFract="0.25215995"
                           y3="2.13063"
                           yFract="0.25244431"
                           z3="9.66733"
                           zFract="0.43507336"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.18514"
                           xFract="0.49586967"
                           y3="0.02501"
                           yFract="0.00296327"
                           z3="6.36406"
                           zFract="0.28641134"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00443"
                           xFract="0.00052488"
                           y3="6.32278"
                           yFract="0.74914455"
                           z3="4.24745"
                           zFract="0.19115437"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10853"
                           xFract="0.24982583"
                           y3="6.36422"
                           yFract="0.7540545"
                           z3="6.3828"
                           zFract="0.28725473"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.30475"
                           xFract="0.51004147"
                           y3="6.3517"
                           yFract="0.75257109"
                           z3="8.4271"
                           zFract="0.37925743"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11578"
                           xFract="0.25068483"
                           y3="4.32882"
                           yFract="0.51289336"
                           z3="8.5313"
                           zFract="0.38394689"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.07622"
                           xFract="-0.00903081"
                           y3="2.06741"
                           yFract="0.24495379"
                           z3="8.42287"
                           zFract="0.37906706"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23397"
                           xFract="0.50165521"
                           y3="6.32759"
                           yFract="0.74971445"
                           z3="4.20592"
                           zFract="0.18928533"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.33581"
                           xFract="0.51372156"
                           y3="2.1040"
                           yFract="0.2492891"
                           z3="8.40723"
                           zFract="0.37836319"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.01074"
                           xFract="0.00127251"
                           y3="2.13948"
                           yFract="0.25349289"
                           z3="4.23983"
                           zFract="0.19081143"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21176"
                           xFract="0.4990237"
                           y3="2.12496"
                           yFract="0.25177251"
                           z3="4.20428"
                           zFract="0.18921152"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02164"
                           xFract="-0.00256398"
                           y3="6.37184"
                           yFract="0.75495735"
                           z3="8.40888"
                           zFract="0.37843744"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33665"
                           xFract="0.75078791"
                           y3="2.09611"
                           yFract="0.24835427"
                           z3="6.38139"
                           zFract="0.28719127"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10699"
                           xFract="0.24964336"
                           y3="2.11608"
                           yFract="0.25072038"
                           z3="6.34983"
                           zFract="0.28577093"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0100"
                           xFract="0.00118483"
                           y3="0.00175"
                           yFract="0.00020735"
                           z3="6.41134"
                           zFract="0.28853915"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30892"
                           xFract="0.74750237"
                           y3="0.02486"
                           yFract="0.0029455"
                           z3="8.67098"
                           zFract="0.39023312"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33603"
                           xFract="0.75071445"
                           y3="6.36586"
                           yFract="0.75424882"
                           z3="6.37319"
                           zFract="0.28682223"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12147"
                           xFract="0.251359"
                           y3="-0.11121"
                           yFract="-0.01317654"
                           z3="8.63424"
                           zFract="0.38857966"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33221"
                           xFract="0.75026185"
                           y3="4.22613"
                           yFract="0.5007263"
                           z3="4.2365"
                           zFract="0.19066157"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11348"
                           xFract="0.25041232"
                           y3="4.22874"
                           yFract="0.50103555"
                           z3="4.27927"
                           zFract="0.19258641"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00918"
                           xFract="0.00108768"
                           y3="4.24341"
                           yFract="0.5027737"
                           z3="6.39764"
                           zFract="0.28792259"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33505"
                           xFract="0.75059834"
                           y3="8.42395"
                           yFract="0.99809834"
                           z3="4.25452"
                           zFract="0.19147255"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10164"
                           xFract="0.24900948"
                           y3="0.00298"
                           yFract="0.00035308"
                           z3="4.23449"
                           zFract="0.19057111"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32284"
                           xFract="0.74915166"
                           y3="4.24866"
                           yFract="0.50339573"
                           z3="8.52435"
                           zFract="0.38363411"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21728"
                           xFract="0.49967773"
                           y3="4.27826"
                           yFract="0.50690284"
                           z3="6.37404"
                           zFract="0.28686049"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01984"
                           xFract="0.00235071"
                           y3="2.0710"
                           yFract="0.24537915"
                           z3="6.36893"
                           zFract="0.28663051"/>
                     <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="2.23676"
                           xFract="0.26501896"
                           y3="0.06781"
                           yFract="0.00803436"
                           z3="6.31349"
                           zFract="0.28413546"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42663"
                           xFract="0.99841588"
                           y3="0.01542"
                           yFract="0.00182701"
                           z3="4.1988"
                           zFract="0.1889649"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10537"
                           xFract="0.0124846"
                           y3="0.00497"
                           yFract="0.00058886"
                           z3="8.57322"
                           zFract="0.38583348"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24942773"
                           y3="2.13501"
                           yFract="0.25296327"
                           z3="4.25809"
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                           xFract="0.24861019"
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                           yFract="0.27112322"
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                           zFract="0.39157876"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49800592"
                           y3="2.01413"
                           yFract="0.238641"
                           z3="6.37114"
                           zFract="0.28672997"/>
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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="0.72951777"
                           y3="0.00215"
                           yFract="0.00025474"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50104028"
                           y3="0.00698"
                           yFract="0.00082701"
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                           zFract="0.18880198"/>
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                           xFract="0.48760427"
                           y3="0.02239"
                           yFract="0.00265284"
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                           zFract="0.38333528"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
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                           xFract="0.75119787"
                           y3="2.16133"
                           yFract="0.25608175"
                           z3="4.29015"
                           zFract="0.19307606"/>
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                           xFract="0.75162796"
                           y3="2.1618"
                           yFract="0.25613744"
                           z3="8.54935"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.01935664"
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                           yFract="0.75635308"
                           z3="6.35347"
                           zFract="0.28593474"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.27">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="9.6649"
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                           y3="4.2200"
                           yFract="0.5000"
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                           yFract="0.24829739"
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                           yFract="0.7542109"
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                           y3="4.2262"
                           yFract="0.5007346"
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                           y3="4.2289"
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                           y3="4.24316"
                           yFract="0.50274408"
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                           xFract="0.75060427"
                           y3="8.42397"
                           yFract="0.99810071"
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                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a39 a78" order="S"/>
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                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
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                     <bond atomRefs2="a41 a65" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1286"
                           xFract="0.25220379"
                           y3="2.12842"
                           yFract="0.25218246"
                           z3="9.66692"
                           zFract="0.43505491"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.18541"
                           xFract="0.49590166"
                           y3="0.02481"
                           yFract="0.00293957"
                           z3="6.36464"
                           zFract="0.28643744"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00402"
                           xFract="0.0004763"
                           y3="6.32282"
                           yFract="0.74914929"
                           z3="4.24738"
                           zFract="0.19115122"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10837"
                           xFract="0.24980687"
                           y3="6.36386"
                           yFract="0.75401185"
                           z3="6.3847"
                           zFract="0.28734023"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.30452"
                           xFract="0.51001422"
                           y3="6.35198"
                           yFract="0.75260427"
                           z3="8.42718"
                           zFract="0.37926103"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11589"
                           xFract="0.25069787"
                           y3="4.3276"
                           yFract="0.51274882"
                           z3="8.53204"
                           zFract="0.3839802"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.07623"
                           xFract="-0.00903199"
                           y3="2.06754"
                           yFract="0.24496919"
                           z3="8.42361"
                           zFract="0.37910036"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23435"
                           xFract="0.50170024"
                           y3="6.32757"
                           yFract="0.74971209"
                           z3="4.20583"
                           zFract="0.18928128"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.33591"
                           xFract="0.51373341"
                           y3="2.10407"
                           yFract="0.24929739"
                           z3="8.40743"
                           zFract="0.37837219"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.01025"
                           xFract="0.00121445"
                           y3="2.13957"
                           yFract="0.25350355"
                           z3="4.24052"
                           zFract="0.19084248"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21226"
                           xFract="0.49908294"
                           y3="2.12523"
                           yFract="0.2518045"
                           z3="4.20441"
                           zFract="0.18921737"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02132"
                           xFract="-0.00252607"
                           y3="6.37205"
                           yFract="0.75498223"
                           z3="8.40894"
                           zFract="0.37844014"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33684"
                           xFract="0.75081043"
                           y3="2.09614"
                           yFract="0.24835782"
                           z3="6.38187"
                           zFract="0.28721287"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1067"
                           xFract="0.249609"
                           y3="2.11574"
                           yFract="0.25068009"
                           z3="6.34954"
                           zFract="0.28575788"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00995"
                           xFract="0.00117891"
                           y3="0.00219"
                           yFract="0.00025948"
                           z3="6.41171"
                           zFract="0.28855581"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30906"
                           xFract="0.74751896"
                           y3="0.02563"
                           yFract="0.00303673"
                           z3="8.67173"
                           zFract="0.39026688"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33611"
                           xFract="0.75072393"
                           y3="6.36598"
                           yFract="0.75426303"
                           z3="6.37436"
                           zFract="0.28687489"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12156"
                           xFract="0.25136967"
                           y3="-0.11248"
                           yFract="-0.01332701"
                           z3="8.63458"
                           zFract="0.38859496"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33211"
                           xFract="0.75025"
                           y3="4.22644"
                           yFract="0.50076303"
                           z3="4.23636"
                           zFract="0.19065527"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11344"
                           xFract="0.25040758"
                           y3="4.22878"
                           yFract="0.50104028"
                           z3="4.2796"
                           zFract="0.19260126"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00942"
                           xFract="0.00111611"
                           y3="4.24345"
                           yFract="0.50277844"
                           z3="6.39762"
                           zFract="0.28792169"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33506"
                           xFract="0.75059953"
                           y3="8.42435"
                           yFract="0.99814573"
                           z3="4.25483"
                           zFract="0.1914865"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1017"
                           xFract="0.24901659"
                           y3="0.00302"
                           yFract="0.00035782"
                           z3="4.23497"
                           zFract="0.19059271"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3234"
                           xFract="0.74921801"
                           y3="4.24988"
                           yFract="0.50354028"
                           z3="8.52473"
                           zFract="0.38365122"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21711"
                           xFract="0.49965758"
                           y3="4.27851"
                           yFract="0.50693246"
                           z3="6.37447"
                           zFract="0.28687984"/>
                     <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="0.01962"
                           xFract="0.00232464"
                           y3="2.07088"
                           yFract="0.24536493"
                           z3="6.37002"
                           zFract="0.28667957"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.23664"
                           xFract="0.26500474"
                           y3="0.06774"
                           yFract="0.00802607"
                           z3="6.31387"
                           zFract="0.28415257"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="8.42701"
                           xFract="0.9984609"
                           y3="0.0156"
                           yFract="0.00184834"
                           z3="4.19873"
                           zFract="0.18896175"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10649"
                           xFract="0.0126173"
                           y3="0.00608"
                           yFract="0.00072038"
                           z3="8.5738"
                           zFract="0.38585959"/>
                     <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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                           x3="2.1052"
                           xFract="0.24943128"
                           y3="2.13469"
                           yFract="0.25292536"
                           z3="4.2582"
                           zFract="0.19163816"/>
                     <atom elementType="O"
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                           x3="2.0984"
                           xFract="0.24862559"
                           y3="2.28908"
                           yFract="0.27121801"
                           z3="8.7057"
                           zFract="0.39179568"/>
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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="4.20342"
                           xFract="0.49803555"
                           y3="2.01452"
                           yFract="0.2386872"
                           z3="6.37292"
                           zFract="0.28681008"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.72950355"
                           y3="0.00216"
                           yFract="0.00025592"
                           z3="6.3206"
                           zFract="0.28445545"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a78" 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="2.13042"
                           xFract="0.25241943"
                           y3="2.11675"
                           yFract="0.25079976"
                           z3="9.6742"
                           zFract="0.43538254"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.18532"
                           xFract="0.495891"
                           y3="0.0253"
                           yFract="0.00299763"
                           z3="6.36586"
                           zFract="0.28649235"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00328"
                           xFract="0.00038863"
                           y3="6.32302"
                           yFract="0.74917299"
                           z3="4.24739"
                           zFract="0.19115167"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10772"
                           xFract="0.24972986"
                           y3="6.36298"
                           yFract="0.75390758"
                           z3="6.3875"
                           zFract="0.28746625"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.30408"
                           xFract="0.50996209"
                           y3="6.35295"
                           yFract="0.75271919"
                           z3="8.42703"
                           zFract="0.37925428"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11624"
                           xFract="0.25073934"
                           y3="4.32196"
                           yFract="0.51208057"
                           z3="8.5373"
                           zFract="0.38421692"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.07227"
                           xFract="-0.0085628"
                           y3="2.06713"
                           yFract="0.24492062"
                           z3="8.42679"
                           zFract="0.37924347"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23474"
                           xFract="0.50174645"
                           y3="6.32755"
                           yFract="0.74970972"
                           z3="4.20574"
                           zFract="0.18927723"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.33354"
                           xFract="0.51345261"
                           y3="2.10415"
                           yFract="0.24930687"
                           z3="8.40951"
                           zFract="0.3784658"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00951"
                           xFract="0.00112678"
                           y3="2.13963"
                           yFract="0.25351066"
                           z3="4.24211"
                           zFract="0.19091404"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21304"
                           xFract="0.49917536"
                           y3="2.12569"
                           yFract="0.251859"
                           z3="4.20509"
                           zFract="0.18924797"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02021"
                           xFract="-0.00239455"
                           y3="6.37253"
                           yFract="0.7550391"
                           z3="8.40976"
                           zFract="0.37847705"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33722"
                           xFract="0.75085545"
                           y3="2.09749"
                           yFract="0.24851777"
                           z3="6.3840"
                           zFract="0.28730873"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10627"
                           xFract="0.24955806"
                           y3="2.11527"
                           yFract="0.25062441"
                           z3="6.34943"
                           zFract="0.28575293"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00976"
                           xFract="0.0011564"
                           y3="0.00355"
                           yFract="0.00042062"
                           z3="6.41286"
                           zFract="0.28860756"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30928"
                           xFract="0.74754502"
                           y3="0.02917"
                           yFract="0.00345616"
                           z3="8.67411"
                           zFract="0.39037399"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33674"
                           xFract="0.75079858"
                           y3="6.36709"
                           yFract="0.75439455"
                           z3="6.37743"
                           zFract="0.28701305"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12184"
                           xFract="0.25140284"
                           y3="-0.1132"
                           yFract="-0.01341232"
                           z3="8.63744"
                           zFract="0.38872367"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33165"
                           xFract="0.7501955"
                           y3="4.22694"
                           yFract="0.50082227"
                           z3="4.23595"
                           zFract="0.19063681"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11344"
                           xFract="0.25040758"
                           y3="4.22849"
                           yFract="0.50100592"
                           z3="4.28089"
                           zFract="0.19265932"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.01041"
                           xFract="0.00123341"
                           y3="4.2442"
                           yFract="0.5028673"
                           z3="6.39789"
                           zFract="0.28793384"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33493"
                           xFract="0.75058412"
                           y3="8.42514"
                           yFract="0.99823934"
                           z3="4.25628"
                           zFract="0.19155176"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10167"
                           xFract="0.24901303"
                           y3="0.00329"
                           yFract="0.00038981"
                           z3="4.23554"
                           zFract="0.19061836"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32502"
                           xFract="0.74940995"
                           y3="4.25155"
                           yFract="0.50373815"
                           z3="8.52626"
                           zFract="0.38372007"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21614"
                           xFract="0.49954265"
                           y3="4.2796"
                           yFract="0.50706161"
                           z3="6.37612"
                           zFract="0.2869541"/>
                     <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="0.01928"
                           xFract="0.00228436"
                           y3="2.07079"
                           yFract="0.24535427"
                           z3="6.37283"
                           zFract="0.28680603"/>
                     <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="2.23549"
                           xFract="0.26486848"
                           y3="0.06733"
                           yFract="0.00797749"
                           z3="6.31474"
                           zFract="0.28419172"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42749"
                           xFract="0.99851777"
                           y3="0.01599"
                           yFract="0.00189455"
                           z3="4.19859"
                           zFract="0.18895545"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.01294787"
                           y3="0.00731"
                           yFract="0.00086611"
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                           zFract="0.3859586"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <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="0.25259242"
                           y3="2.10771"
                           yFract="0.24972867"
                           z3="9.68264"
                           zFract="0.43576238"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.1853"
                           xFract="0.49588863"
                           y3="0.02555"
                           yFract="0.00302725"
                           z3="6.36689"
                           zFract="0.2865387"/>
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                           x3="0.00264"
                           xFract="0.0003128"
                           y3="6.32321"
                           yFract="0.7491955"
                           z3="4.24739"
                           zFract="0.19115167"/>
                     <atom elementType="Ni"
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                           x3="2.10726"
                           xFract="0.24967536"
                           y3="6.36238"
                           yFract="0.75383649"
                           z3="6.38965"
                           zFract="0.28756301"/>
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                           x3="4.30369"
                           xFract="0.50991588"
                           y3="6.35365"
                           yFract="0.75280213"
                           z3="8.42703"
                           zFract="0.37925428"/>
                     <atom elementType="Ni"
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                           x3="2.11655"
                           xFract="0.25077607"
                           y3="4.31909"
                           yFract="0.51174052"
                           z3="8.54073"
                           zFract="0.38437129"/>
                     <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"
                           id="a9"
                           x3="-0.07006"
                           xFract="-0.00830095"
                           y3="2.06698"
                           yFract="0.24490284"
                           z3="8.4292"
                           zFract="0.37935194"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23512"
                           xFract="0.50179147"
                           y3="6.32759"
                           yFract="0.74971445"
                           z3="4.20571"
                           zFract="0.18927588"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.33236"
                           xFract="0.5133128"
                           y3="2.1043"
                           yFract="0.24932464"
                           z3="8.41102"
                           zFract="0.37853375"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00885"
                           xFract="0.00104858"
                           y3="2.13971"
                           yFract="0.25352014"
                           z3="4.24342"
                           zFract="0.190973"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21372"
                           xFract="0.49925592"
                           y3="2.12609"
                           yFract="0.2519064"
                           z3="4.20558"
                           zFract="0.18927003"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01934"
                           xFract="-0.00229147"
                           y3="6.37299"
                           yFract="0.7550936"
                           z3="8.4103"
                           zFract="0.37850135"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33754"
                           xFract="0.75089336"
                           y3="2.0984"
                           yFract="0.24862559"
                           z3="6.38565"
                           zFract="0.28738299"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1059"
                           xFract="0.24951422"
                           y3="2.11474"
                           yFract="0.25056161"
                           z3="6.34918"
                           zFract="0.28574167"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00965"
                           xFract="0.00114336"
                           y3="0.00456"
                           yFract="0.00054028"
                           z3="6.41378"
                           zFract="0.28864896"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30948"
                           xFract="0.74756872"
                           y3="0.0317"
                           yFract="0.00375592"
                           z3="8.67599"
                           zFract="0.3904586"/>
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                           id="a27"
                           x3="6.33714"
                           xFract="0.75084597"
                           y3="6.36787"
                           yFract="0.75448697"
                           z3="6.37982"
                           zFract="0.28712061"/>
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                           id="a28"
                           x3="2.1221"
                           xFract="0.25143365"
                           y3="-0.1144"
                           yFract="-0.0135545"
                           z3="8.63937"
                           zFract="0.38881053"/>
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                           id="a29"
                           x3="6.33133"
                           xFract="0.75015758"
                           y3="4.22744"
                           yFract="0.50088152"
                           z3="4.23571"
                           zFract="0.19062601"/>
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                           x3="2.1134"
                           xFract="0.25040284"
                           y3="4.22839"
                           yFract="0.50099408"
                           z3="4.28183"
                           zFract="0.19270162"/>
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                           x3="0.01112"
                           xFract="0.00131754"
                           y3="4.24467"
                           yFract="0.50292299"
                           z3="6.39806"
                           zFract="0.28794149"/>
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                           id="a32"
                           x3="6.33485"
                           xFract="0.75057464"
                           y3="8.42578"
                           yFract="0.99831517"
                           z3="4.25726"
                           zFract="0.19159586"/>
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                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24901422"
                           y3="0.00338"
                           yFract="0.00040047"
                           z3="4.23617"
                           zFract="0.19064671"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7495545"
                           y3="4.25309"
                           yFract="0.50392062"
                           z3="8.52734"
                           zFract="0.38376868"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49947038"
                           y3="4.2804"
                           yFract="0.5071564"
                           z3="6.37737"
                           zFract="0.28701035"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00225592"
                           y3="2.07067"
                           yFract="0.24534005"
                           z3="6.37509"
                           zFract="0.28690774"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26478199"
                           y3="0.06712"
                           yFract="0.00795261"
                           z3="6.31554"
                           zFract="0.28422772"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.9985628"
                           y3="0.01635"
                           yFract="0.0019372"
                           z3="4.19843"
                           zFract="0.18894824"/>
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                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a77" 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="2.13287"
                           xFract="0.25270972"
                           y3="2.10157"
                           yFract="0.24900118"
                           z3="9.68837"
                           zFract="0.43602025"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.18528"
                           xFract="0.49588626"
                           y3="0.02572"
                           yFract="0.00304739"
                           z3="6.36759"
                           zFract="0.28657021"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00221"
                           xFract="0.00026185"
                           y3="6.32333"
                           yFract="0.74920972"
                           z3="4.24739"
                           zFract="0.19115167"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10696"
                           xFract="0.24963981"
                           y3="6.36198"
                           yFract="0.7537891"
                           z3="6.3911"
                           zFract="0.28762826"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.30342"
                           xFract="0.50988389"
                           y3="6.35413"
                           yFract="0.752859"
                           z3="8.42704"
                           zFract="0.37925473"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11676"
                           xFract="0.25080095"
                           y3="4.31714"
                           yFract="0.51150948"
                           z3="8.54306"
                           zFract="0.38447615"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.06855"
                           xFract="-0.00812204"
                           y3="2.06687"
                           yFract="0.24488981"
                           z3="8.43083"
                           zFract="0.37942529"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23538"
                           xFract="0.50182227"
                           y3="6.32763"
                           yFract="0.74971919"
                           z3="4.20569"
                           zFract="0.18927498"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.33156"
                           xFract="0.51321801"
                           y3="2.10439"
                           yFract="0.24933531"
                           z3="8.41205"
                           zFract="0.37858011"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0084"
                           xFract="0.00099526"
                           y3="2.13977"
                           yFract="0.25352725"
                           z3="4.2443"
                           zFract="0.1910126"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21418"
                           xFract="0.49931043"
                           y3="2.12637"
                           yFract="0.25193957"
                           z3="4.20591"
                           zFract="0.18928488"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01875"
                           xFract="-0.00222156"
                           y3="6.37331"
                           yFract="0.75513152"
                           z3="8.41066"
                           zFract="0.37851755"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33777"
                           xFract="0.75092062"
                           y3="2.09902"
                           yFract="0.24869905"
                           z3="6.38678"
                           zFract="0.28743384"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10565"
                           xFract="0.2494846"
                           y3="2.11437"
                           yFract="0.25051777"
                           z3="6.3490"
                           zFract="0.28573357"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00956"
                           xFract="0.0011327"
                           y3="0.00525"
                           yFract="0.00062204"
                           z3="6.4144"
                           zFract="0.28867687"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30961"
                           xFract="0.74758412"
                           y3="0.03342"
                           yFract="0.00395972"
                           z3="8.67727"
                           zFract="0.3905162"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3374"
                           xFract="0.75087678"
                           y3="6.36839"
                           yFract="0.75454858"
                           z3="6.38145"
                           zFract="0.28719397"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12227"
                           xFract="0.25145379"
                           y3="-0.1152"
                           yFract="-0.01364929"
                           z3="8.64069"
                           zFract="0.38886994"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33111"
                           xFract="0.75013152"
                           y3="4.22778"
                           yFract="0.5009218"
                           z3="4.23554"
                           zFract="0.19061836"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11338"
                           xFract="0.25040047"
                           y3="4.22832"
                           yFract="0.50098578"
                           z3="4.28246"
                           zFract="0.19272997"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0116"
                           xFract="0.00137441"
                           y3="4.2450"
                           yFract="0.50296209"
                           z3="6.39818"
                           zFract="0.28794689"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33479"
                           xFract="0.75056754"
                           y3="8.42621"
                           yFract="0.99836611"
                           z3="4.25792"
                           zFract="0.19162556"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10169"
                           xFract="0.2490154"
                           y3="0.00345"
                           yFract="0.00040877"
                           z3="4.2366"
                           zFract="0.19066607"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32707"
                           xFract="0.74965284"
                           y3="4.25414"
                           yFract="0.50404502"
                           z3="8.52807"
                           zFract="0.38380153"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21512"
                           xFract="0.4994218"
                           y3="4.28094"
                           yFract="0.50722038"
                           z3="6.37823"
                           zFract="0.28704905"/>
                     <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="0.01888"
                           xFract="0.00223697"
                           y3="2.07059"
                           yFract="0.24533057"
                           z3="6.37664"
                           zFract="0.2869775"/>
                     <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="2.23427"
                           xFract="0.26472393"
                           y3="0.06698"
                           yFract="0.00793602"
                           z3="6.31608"
                           zFract="0.28425203"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42813"
                           xFract="0.9985936"
                           y3="0.01659"
                           yFract="0.00196564"
                           z3="4.19833"
                           zFract="0.18894374"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11322"
                           xFract="0.01341469"
                           y3="0.00944"
                           yFract="0.00111848"
                           z3="8.57899"
                           zFract="0.38609316"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24944668"
                           y3="2.13403"
                           yFract="0.25284716"
                           z3="4.25959"
                           zFract="0.19170072"/>
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                           xFract="0.24838389"
                           y3="2.29975"
                           yFract="0.27248223"
                           z3="8.73207"
                           zFract="0.39298245"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.498109"
                           y3="2.01607"
                           yFract="0.23887085"
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                           zFract="0.28721107"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.0000"
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                           xFract="0.75116232"
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                           xFract="0.0000"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.26261493"
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                           yFract="0.49344313"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.25273104"
                           y3="2.10061"
                           yFract="0.24888744"
                           z3="9.68932"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.49587441"
                           y3="0.0258"
                           yFract="0.00305687"
                           z3="6.36781"
                           zFract="0.28658011"/>
                     <atom elementType="Ni"
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                           x3="0.00212"
                           xFract="0.00025118"
                           y3="6.32342"
                           yFract="0.74922038"
                           z3="4.24744"
                           zFract="0.19115392"/>
                     <atom elementType="Ni"
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                           x3="2.10698"
                           xFract="0.24964218"
                           y3="6.36207"
                           yFract="0.75379976"
                           z3="6.39078"
                           zFract="0.28761386"/>
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                           x3="4.30338"
                           xFract="0.50987915"
                           y3="6.35419"
                           yFract="0.75286611"
                           z3="8.42716"
                           zFract="0.37926013"/>
                     <atom elementType="Ni"
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                           x3="2.1169"
                           xFract="0.25081754"
                           y3="4.31859"
                           yFract="0.51168128"
                           z3="8.54311"
                           zFract="0.3844784"/>
                     <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"
                           id="a9"
                           x3="-0.06888"
                           xFract="-0.00816114"
                           y3="2.06699"
                           yFract="0.24490403"
                           z3="8.43123"
                           zFract="0.37944329"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2354"
                           xFract="0.50182464"
                           y3="6.3277"
                           yFract="0.74972749"
                           z3="4.20578"
                           zFract="0.18927903"/>
                     <atom elementType="Ni"
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                           x3="4.33195"
                           xFract="0.51326422"
                           y3="2.10452"
                           yFract="0.24935071"
                           z3="8.41235"
                           zFract="0.37859361"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00827"
                           xFract="0.00097986"
                           y3="2.13979"
                           yFract="0.25352962"
                           z3="4.24449"
                           zFract="0.19102115"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21428"
                           xFract="0.49932227"
                           y3="2.12645"
                           yFract="0.25194905"
                           z3="4.2060"
                           zFract="0.18928893"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01867"
                           xFract="-0.00221209"
                           y3="6.37348"
                           yFract="0.75515166"
                           z3="8.41066"
                           zFract="0.37851755"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33779"
                           xFract="0.75092299"
                           y3="2.09914"
                           yFract="0.24871327"
                           z3="6.38709"
                           zFract="0.28744779"/>
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                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10563"
                           xFract="0.24948223"
                           y3="2.11415"
                           yFract="0.25049171"
                           z3="6.34888"
                           zFract="0.28572817"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00957"
                           xFract="0.00113389"
                           y3="0.00533"
                           yFract="0.00063152"
                           z3="6.41458"
                           zFract="0.28868497"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74758886"
                           y3="0.03359"
                           yFract="0.00397986"
                           z3="8.67759"
                           zFract="0.3905306"/>
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                           x3="6.33734"
                           xFract="0.75086967"
                           y3="6.36852"
                           yFract="0.75456398"
                           z3="6.38173"
                           zFract="0.28720657"/>
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                           id="a28"
                           x3="2.12236"
                           xFract="0.25146445"
                           y3="-0.11573"
                           yFract="-0.01371209"
                           z3="8.64081"
                           zFract="0.38887534"/>
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                           id="a29"
                           x3="6.33109"
                           xFract="0.75012915"
                           y3="4.22794"
                           yFract="0.50094076"
                           z3="4.23564"
                           zFract="0.19062286"/>
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                           x3="2.11336"
                           xFract="0.2503981"
                           y3="4.22843"
                           yFract="0.50099882"
                           z3="4.28253"
                           zFract="0.19273312"/>
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                           x3="0.01165"
                           xFract="0.00138033"
                           y3="4.24499"
                           yFract="0.5029609"
                           z3="6.3982"
                           zFract="0.28794779"/>
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                           x3="6.3348"
                           xFract="0.75056872"
                           y3="8.42625"
                           yFract="0.99837085"
                           z3="4.25793"
                           zFract="0.19162601"/>
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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="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24901777"
                           y3="0.00332"
                           yFract="0.00039336"
                           z3="4.23683"
                           zFract="0.19067642"/>
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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="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.32717"
                           xFract="0.74966469"
                           y3="4.25439"
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                     <bond atomRefs2="a23 a48" order="S"/>
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                     <bond atomRefs2="a24 a52" order="S"/>
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                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
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                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
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                     <bond atomRefs2="a31 a63" order="S"/>
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                     <bond atomRefs2="a33 a49" order="S"/>
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                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a77" 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.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.13469"
                           xFract="0.25292536"
                           y3="2.09197"
                           yFract="0.24786374"
                           z3="9.69787"
                           zFract="0.43644779"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.18431"
                           xFract="0.49577133"
                           y3="0.02647"
                           yFract="0.00313626"
                           z3="6.36981"
                           zFract="0.28667012"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00129"
                           xFract="0.00015284"
                           y3="6.32424"
                           yFract="0.74931754"
                           z3="4.24787"
                           zFract="0.19117327"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10716"
                           xFract="0.24966351"
                           y3="6.36286"
                           yFract="0.75389336"
                           z3="6.3879"
                           zFract="0.28748425"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.30296"
                           xFract="0.50982938"
                           y3="6.35474"
                           yFract="0.75293128"
                           z3="8.42824"
                           zFract="0.37930873"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11816"
                           xFract="0.25096682"
                           y3="4.33161"
                           yFract="0.51322393"
                           z3="8.54353"
                           zFract="0.3844973"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.07186"
                           xFract="-0.00851422"
                           y3="2.06803"
                           yFract="0.24502725"
                           z3="8.43482"
                           zFract="0.37960486"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23551"
                           xFract="0.50183768"
                           y3="6.3284"
                           yFract="0.74981043"
                           z3="4.2066"
                           zFract="0.18931593"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.33541"
                           xFract="0.51367417"
                           y3="2.10569"
                           yFract="0.24948934"
                           z3="8.41501"
                           zFract="0.37871332"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00715"
                           xFract="0.00084716"
                           y3="2.13999"
                           yFract="0.25355332"
                           z3="4.24618"
                           zFract="0.19109721"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2151"
                           xFract="0.49941943"
                           y3="2.12716"
                           yFract="0.25203318"
                           z3="4.2068"
                           zFract="0.18932493"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01795"
                           xFract="-0.00212678"
                           y3="6.37509"
                           yFract="0.75534242"
                           z3="8.41063"
                           zFract="0.3785162"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33801"
                           xFract="0.75094905"
                           y3="2.10022"
                           yFract="0.24884123"
                           z3="6.38989"
                           zFract="0.28757381"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10543"
                           xFract="0.24945853"
                           y3="2.11214"
                           yFract="0.25025355"
                           z3="6.34777"
                           zFract="0.28567822"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00965"
                           xFract="0.00114336"
                           y3="0.00601"
                           yFract="0.00071209"
                           z3="6.41617"
                           zFract="0.28875653"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30996"
                           xFract="0.74762559"
                           y3="0.03515"
                           yFract="0.00416469"
                           z3="8.68045"
                           zFract="0.39065932"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33681"
                           xFract="0.75080687"
                           y3="6.36968"
                           yFract="0.75470142"
                           z3="6.38427"
                           zFract="0.28732088"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12319"
                           xFract="0.2515628"
                           y3="-0.12048"
                           yFract="-0.01427488"
                           z3="8.64193"
                           zFract="0.38892574"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33091"
                           xFract="0.75010782"
                           y3="4.22935"
                           yFract="0.50110782"
                           z3="4.23659"
                           zFract="0.19066562"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11314"
                           xFract="0.25037204"
                           y3="4.22942"
                           yFract="0.50111611"
                           z3="4.28317"
                           zFract="0.19276193"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.01207"
                           xFract="0.00143009"
                           y3="4.24496"
                           yFract="0.50295735"
                           z3="6.39843"
                           zFract="0.28795815"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33484"
                           xFract="0.75057346"
                           y3="8.42661"
                           yFract="0.99841351"
                           z3="4.25799"
                           zFract="0.19162871"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10189"
                           xFract="0.2490391"
                           y3="0.00212"
                           yFract="0.00025118"
                           z3="4.23887"
                           zFract="0.19076823"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3280"
                           xFract="0.74976303"
                           y3="4.25668"
                           yFract="0.50434597"
                           z3="8.52809"
                           zFract="0.38380243"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21578"
                           xFract="0.4995"
                           y3="4.28164"
                           yFract="0.50730332"
                           z3="6.3798"
                           zFract="0.28711971"/>
                     <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="0.01897"
                           xFract="0.00224763"
                           y3="2.0698"
                           yFract="0.24523697"
                           z3="6.37989"
                           zFract="0.28712376"/>
                     <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="2.23493"
                           xFract="0.26480213"
                           y3="0.06779"
                           yFract="0.00803199"
                           z3="6.31863"
                           zFract="0.28436679"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42768"
                           xFract="0.99854028"
                           y3="0.01754"
                           yFract="0.0020782"
                           z3="4.19777"
                           zFract="0.18891854"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11752"
                           xFract="0.01392417"
                           y3="0.01206"
                           yFract="0.00142891"
                           z3="8.5833"
                           zFract="0.38628713"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24944787"
                           y3="2.13353"
                           yFract="0.25278791"
                           z3="4.26047"
                           zFract="0.19174032"/>
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                           xFract="0.24848815"
                           y3="2.2974"
                           yFract="0.27220379"
                           z3="8.74066"
                           zFract="0.39336904"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.4980237"
                           y3="2.01724"
                           yFract="0.23900948"
                           z3="6.38595"
                           zFract="0.28739649"/>
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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="0.72952844"
                           y3="0.00172"
                           yFract="0.00020379"
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                           zFract="0.28455941"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50078081"
                           y3="0.01029"
                           yFract="0.00121919"
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                           xFract="0.48666114"
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                           yFract="0.00395024"
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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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                           xFract="0.75108294"
                           y3="2.16357"
                           yFract="0.25634716"
                           z3="4.30223"
                           zFract="0.19361971"/>
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                           x3="6.34318"
                           xFract="0.75156161"
                           y3="2.16518"
                           yFract="0.25653791"
                           z3="8.54114"
                           zFract="0.38438974"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.38">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           y3="4.2200"
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                           yFract="0.50108768"
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                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
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                     <bond atomRefs2="a40 a69" order="S"/>
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                     <bond atomRefs2="a41 a65" 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>
                     <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="2.13477"
                           xFract="0.25293483"
                           y3="2.09237"
                           yFract="0.24791114"
                           z3="9.69565"
                           zFract="0.43634788"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.18476"
                           xFract="0.49582464"
                           y3="0.02648"
                           yFract="0.00313744"
                           z3="6.37046"
                           zFract="0.28669937"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0011"
                           xFract="0.00013033"
                           y3="6.32448"
                           yFract="0.74934597"
                           z3="4.24821"
                           zFract="0.19118857"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10717"
                           xFract="0.24966469"
                           y3="6.36309"
                           yFract="0.75392062"
                           z3="6.38846"
                           zFract="0.28750945"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.30368"
                           xFract="0.50991469"
                           y3="6.35502"
                           yFract="0.75296445"
                           z3="8.4288"
                           zFract="0.37933393"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11821"
                           xFract="0.25097275"
                           y3="4.33019"
                           yFract="0.51305569"
                           z3="8.54416"
                           zFract="0.38452565"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.07185"
                           xFract="-0.00851303"
                           y3="2.06877"
                           yFract="0.24511493"
                           z3="8.43564"
                           zFract="0.37964176"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2355"
                           xFract="0.50183649"
                           y3="6.32867"
                           yFract="0.74984242"
                           z3="4.20697"
                           zFract="0.18933258"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.33519"
                           xFract="0.5136481"
                           y3="2.10632"
                           yFract="0.24956398"
                           z3="8.41581"
                           zFract="0.37874932"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00701"
                           xFract="0.00083057"
                           y3="2.13999"
                           yFract="0.25355332"
                           z3="4.24636"
                           zFract="0.19110531"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21505"
                           xFract="0.49941351"
                           y3="2.12726"
                           yFract="0.25204502"
                           z3="4.2072"
                           zFract="0.18934293"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01849"
                           xFract="-0.00219076"
                           y3="6.37556"
                           yFract="0.7553981"
                           z3="8.41083"
                           zFract="0.3785252"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33782"
                           xFract="0.75092654"
                           y3="2.10014"
                           yFract="0.24883175"
                           z3="6.39026"
                           zFract="0.28759046"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10549"
                           xFract="0.24946564"
                           y3="2.11226"
                           yFract="0.25026777"
                           z3="6.34847"
                           zFract="0.28570972"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00961"
                           xFract="0.00113863"
                           y3="0.00601"
                           yFract="0.00071209"
                           z3="6.41678"
                           zFract="0.28878398"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30996"
                           xFract="0.74762559"
                           y3="0.03466"
                           yFract="0.00410664"
                           z3="8.68097"
                           zFract="0.39068272"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33638"
                           xFract="0.75075592"
                           y3="6.37003"
                           yFract="0.75474289"
                           z3="6.38448"
                           zFract="0.28733033"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12343"
                           xFract="0.25159123"
                           y3="-0.12081"
                           yFract="-0.01431398"
                           z3="8.64225"
                           zFract="0.38894014"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33094"
                           xFract="0.75011137"
                           y3="4.22956"
                           yFract="0.5011327"
                           z3="4.23718"
                           zFract="0.19069217"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11312"
                           xFract="0.25036967"
                           y3="4.22939"
                           yFract="0.50111256"
                           z3="4.28324"
                           zFract="0.19276508"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.01213"
                           xFract="0.0014372"
                           y3="4.24468"
                           yFract="0.50292417"
                           z3="6.39884"
                           zFract="0.2879766"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33482"
                           xFract="0.75057109"
                           y3="8.42663"
                           yFract="0.99841588"
                           z3="4.25795"
                           zFract="0.19162691"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10184"
                           xFract="0.24903318"
                           y3="0.00199"
                           yFract="0.00023578"
                           z3="4.23916"
                           zFract="0.19078128"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32796"
                           xFract="0.74975829"
                           y3="4.25706"
                           yFract="0.504391"
                           z3="8.52785"
                           zFract="0.38379163"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2157"
                           xFract="0.49949052"
                           y3="4.28136"
                           yFract="0.50727014"
                           z3="6.37997"
                           zFract="0.28712736"/>
                     <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="0.0190"
                           xFract="0.00225118"
                           y3="2.06943"
                           yFract="0.24519313"
                           z3="6.38016"
                           zFract="0.28713591"/>
                     <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="2.23514"
                           xFract="0.26482701"
                           y3="0.0676"
                           yFract="0.00800948"
                           z3="6.31911"
                           zFract="0.28438839"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42747"
                           xFract="0.9985154"
                           y3="0.01766"
                           yFract="0.00209242"
                           z3="4.19768"
                           zFract="0.18891449"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11769"
                           xFract="0.01394431"
                           y3="0.01161"
                           yFract="0.00137559"
                           z3="8.58418"
                           zFract="0.38632673"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10526"
                           xFract="0.24943839"
                           y3="2.13351"
                           yFract="0.25278555"
                           z3="4.26057"
                           zFract="0.19174482"/>
                     <atom elementType="O"
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                           x3="2.09781"
                           xFract="0.24855569"
                           y3="2.29655"
                           yFract="0.27210308"
                           z3="8.74359"
                           zFract="0.3935009"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.20325"
                           xFract="0.4980154"
                           y3="2.01746"
                           yFract="0.23903555"
                           z3="6.38597"
                           zFract="0.28739739"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
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                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a77" 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="2.13524"
                           xFract="0.25299052"
                           y3="2.09127"
                           yFract="0.24778081"
                           z3="9.69707"
                           zFract="0.43641179"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.1853"
                           xFract="0.49588863"
                           y3="0.02653"
                           yFract="0.00314336"
                           z3="6.37169"
                           zFract="0.28675473"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00075"
                           xFract="0.00008886"
                           y3="6.32491"
                           yFract="0.74939692"
                           z3="4.24875"
                           zFract="0.19121287"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10722"
                           xFract="0.24967062"
                           y3="6.36349"
                           yFract="0.75396801"
                           z3="6.38918"
                           zFract="0.28754185"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.30458"
                           xFract="0.51002133"
                           y3="6.35551"
                           yFract="0.75302251"
                           z3="8.42979"
                           zFract="0.37937849"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1184"
                           xFract="0.25099526"
                           y3="4.32932"
                           yFract="0.51295261"
                           z3="8.54525"
                           zFract="0.38457471"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0720"
                           xFract="-0.00853081"
                           y3="2.06999"
                           yFract="0.24525948"
                           z3="8.43732"
                           zFract="0.37971737"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23548"
                           xFract="0.50183412"
                           y3="6.32913"
                           yFract="0.74989692"
                           z3="4.20759"
                           zFract="0.18936049"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.33509"
                           xFract="0.51363626"
                           y3="2.1074"
                           yFract="0.24969194"
                           z3="8.41731"
                           zFract="0.37881683"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00669"
                           xFract="0.00079265"
                           y3="2.13999"
                           yFract="0.25355332"
                           z3="4.24682"
                           zFract="0.19112601"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21506"
                           xFract="0.49941469"
                           y3="2.12749"
                           yFract="0.25207227"
                           z3="4.20787"
                           zFract="0.18937309"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.0191"
                           xFract="-0.00226303"
                           y3="6.37641"
                           yFract="0.75549882"
                           z3="8.41122"
                           zFract="0.37854275"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33758"
                           xFract="0.7508981"
                           y3="2.1001"
                           yFract="0.24882701"
                           z3="6.39114"
                           zFract="0.28763006"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10556"
                           xFract="0.24947393"
                           y3="2.11225"
                           yFract="0.25026659"
                           z3="6.34944"
                           zFract="0.28575338"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00957"
                           xFract="0.00113389"
                           y3="0.00612"
                           yFract="0.00072512"
                           z3="6.41793"
                           zFract="0.28883573"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31002"
                           xFract="0.7476327"
                           y3="0.03414"
                           yFract="0.00404502"
                           z3="8.68211"
                           zFract="0.39073402"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33565"
                           xFract="0.75066943"
                           y3="6.37065"
                           yFract="0.75481635"
                           z3="6.38504"
                           zFract="0.28735554"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12388"
                           xFract="0.25164455"
                           y3="-0.12176"
                           yFract="-0.01442654"
                           z3="8.64293"
                           zFract="0.38897075"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33098"
                           xFract="0.75011611"
                           y3="4.23002"
                           yFract="0.5011872"
                           z3="4.23817"
                           zFract="0.19073672"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11306"
                           xFract="0.25036256"
                           y3="4.22944"
                           yFract="0.50111848"
                           z3="4.28341"
                           zFract="0.19277273"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.01229"
                           xFract="0.00145616"
                           y3="4.24427"
                           yFract="0.50287559"
                           z3="6.39951"
                           zFract="0.28800675"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33479"
                           xFract="0.75056754"
                           y3="8.42677"
                           yFract="0.99843246"
                           z3="4.25789"
                           zFract="0.19162421"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10176"
                           xFract="0.2490237"
                           y3="0.00172"
                           yFract="0.00020379"
                           z3="4.23981"
                           zFract="0.19081053"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32801"
                           xFract="0.74976422"
                           y3="4.25783"
                           yFract="0.50448223"
                           z3="8.52755"
                           zFract="0.38377813"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21561"
                           xFract="0.49947986"
                           y3="4.2810"
                           yFract="0.50722749"
                           z3="6.38038"
                           zFract="0.28714581"/>
                     <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="0.01907"
                           xFract="0.00225948"
                           y3="2.06873"
                           yFract="0.24511019"
                           z3="6.38105"
                           zFract="0.28717597"/>
                     <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="2.23555"
                           xFract="0.26487559"
                           y3="0.06745"
                           yFract="0.00799171"
                           z3="6.32015"
                           zFract="0.28443519"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42708"
                           xFract="0.99846919"
                           y3="0.01796"
                           yFract="0.00212796"
                           z3="4.19747"
                           zFract="0.18890504"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11838"
                           xFract="0.01402607"
                           y3="0.01125"
                           yFract="0.00133294"
                           z3="8.5861"
                           zFract="0.38641314"/>
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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="0.24942299"
                           y3="2.1334"
                           yFract="0.25277251"
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                           zFract="0.19175698"/>
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                           xFract="0.24865758"
                           y3="2.29569"
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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="0.49799526"
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                           yFract="0.23909597"
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.25307227"
                           y3="2.08962"
                           yFract="0.24758531"
                           z3="9.69921"
                           zFract="0.4365081"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.1861"
                           xFract="0.49598341"
                           y3="0.0266"
                           yFract="0.00315166"
                           z3="6.37354"
                           zFract="0.28683798"/>
                     <atom elementType="Ni"
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                           x3="0.00023"
                           xFract="0.00002725"
                           y3="6.32555"
                           yFract="0.74947275"
                           z3="4.24957"
                           zFract="0.19124977"/>
                     <atom elementType="Ni"
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                           x3="2.10729"
                           xFract="0.24967891"
                           y3="6.3641"
                           yFract="0.75404028"
                           z3="6.39025"
                           zFract="0.28759001"/>
                     <atom elementType="Ni"
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                           xFract="0.51018009"
                           y3="6.35624"
                           yFract="0.753109"
                           z3="8.43129"
                           zFract="0.37944599"/>
                     <atom elementType="Ni"
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                           x3="2.11868"
                           xFract="0.25102844"
                           y3="4.3280"
                           yFract="0.51279621"
                           z3="8.5469"
                           zFract="0.38464896"/>
                     <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"
                           id="a9"
                           x3="-0.07224"
                           xFract="-0.00855924"
                           y3="2.07181"
                           yFract="0.24547512"
                           z3="8.43985"
                           zFract="0.37983123"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23545"
                           xFract="0.50183057"
                           y3="6.32981"
                           yFract="0.74997749"
                           z3="4.20853"
                           zFract="0.18940279"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.33494"
                           xFract="0.51361848"
                           y3="2.10903"
                           yFract="0.24988507"
                           z3="8.41956"
                           zFract="0.37891809"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00622"
                           xFract="0.00073697"
                           y3="2.1400"
                           yFract="0.2535545"
                           z3="4.24752"
                           zFract="0.19115752"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21507"
                           xFract="0.49941588"
                           y3="2.12783"
                           yFract="0.25211256"
                           z3="4.20887"
                           zFract="0.18941809"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02001"
                           xFract="-0.00237085"
                           y3="6.3777"
                           yFract="0.75565166"
                           z3="8.4118"
                           zFract="0.37856886"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33723"
                           xFract="0.75085664"
                           y3="2.10004"
                           yFract="0.24881991"
                           z3="6.39247"
                           zFract="0.28768992"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10566"
                           xFract="0.24948578"
                           y3="2.11224"
                           yFract="0.2502654"
                           z3="6.35089"
                           zFract="0.28581863"/>
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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="a23"
                           x3="0.00952"
                           xFract="0.00112796"
                           y3="0.00628"
                           yFract="0.00074408"
                           z3="6.41966"
                           zFract="0.28891359"/>
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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="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3101"
                           xFract="0.74764218"
                           y3="0.03335"
                           yFract="0.00395142"
                           z3="8.68382"
                           zFract="0.39081098"/>
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                           id="a27"
                           x3="6.33455"
                           xFract="0.7505391"
                           y3="6.37158"
                           yFract="0.75492654"
                           z3="6.38587"
                           zFract="0.28739289"/>
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                           id="a28"
                           x3="2.12456"
                           xFract="0.25172512"
                           y3="-0.12317"
                           yFract="-0.0145936"
                           z3="8.64395"
                           zFract="0.38901665"/>
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                           id="a29"
                           x3="6.33104"
                           xFract="0.75012322"
                           y3="4.2307"
                           yFract="0.50126777"
                           z3="4.23967"
                           zFract="0.19080423"/>
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                           id="a30"
                           x3="2.11296"
                           xFract="0.25035071"
                           y3="4.22951"
                           yFract="0.50112678"
                           z3="4.28366"
                           zFract="0.19278398"/>
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                           x3="0.01255"
                           xFract="0.00148697"
                           y3="4.24365"
                           yFract="0.50280213"
                           z3="6.40051"
                           zFract="0.28805176"/>
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                           id="a32"
                           x3="6.33475"
                           xFract="0.7505628"
                           y3="8.42697"
                           yFract="0.99845616"
                           z3="4.25779"
                           zFract="0.19161971"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24901066"
                           y3="0.00131"
                           yFract="0.00015521"
                           z3="4.24078"
                           zFract="0.19085419"/>
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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="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74977488"
                           y3="4.25898"
                           yFract="0.50461848"
                           z3="8.52709"
                           zFract="0.38375743"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49946445"
                           y3="4.28045"
                           yFract="0.50716232"
                           z3="6.3810"
                           zFract="0.28717372"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00227133"
                           y3="2.0677"
                           yFract="0.24498815"
                           z3="6.3824"
                           zFract="0.28723672"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26494905"
                           y3="0.06723"
                           yFract="0.00796564"
                           z3="6.32171"
                           zFract="0.2845054"/>
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                     <bond atomRefs2="a22 a74" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a59" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a77" 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>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">-0.001 0.006 -0.000 0.004 0.004 0.008 0.004 -0.000 0.009 0.005 0.013 -0.001 0.003 -0.001 0.002 0.004 0.005 -0.000 0.000 -0.001 0.003 -0.004 0.002 0.010 -0.004 -0.002 -0.002 -0.002 -0.005 -0.003 -0.003 -0.002 -0.002 -0.002 -0.002 0.003 0.006 0.000 0.003 -0.002 -0.003 0.010 0.007 0.004 0.007 0.004 0.006 0.006 0.006 0.008 0.007 0.006 0.007 0.000 0.002 0.000 0.009 0.013 0.004 0.004 0.011 0.005 0.007 0.005 0.009 0.006 0.009 0.008 0.002 0.016 0.009 0.003 0.012 0.002 0.004 0.003 0.007 0.009 0.005 0.014 0.006</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.001 0.006 -0.003 0.005 -0.001 0.017 0.012 -0.001 0.016 0.010 0.024 -0.001 0.006 0.000 0.004 0.004 0.006 0.000 0.001 -0.000 0.004 0.003 0.000 0.007 0.001 -0.002 -0.001 -0.000 -0.001 -0.001 -0.003 0.003 0.001 -0.002 0.002 0.004 0.006 0.004 0.004 0.005 -0.001 0.152 0.128 0.052 0.076 0.051 0.098 0.102 0.095 0.123 0.059 0.087 0.119 0.016 0.036 0.009 0.130 0.182 0.071 0.078 0.128 0.065 0.104 0.086 0.215 0.100 0.207 0.134 0.044 0.179 0.044 0.092 0.147 0.121 0.091 0.060 0.159 0.148 0.085 0.200 0.100</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.342 0.871 1.564 0.862 1.476 0.962 1.522 1.466 1.508 1.452 -0.000 0.002 -0.000 0.001 0.001 0.002 0.000 0.000 -0.000 0.002 0.527 0.194 -0.218 0.258 -0.008 0.258 -0.151 0.578 0.556 0.393 0.014 0.006 0.005 0.011 0.010 0.008 0.013 0.003 0.014 0.007 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.001 1.354 0.868 1.572 0.865 1.501 0.978 1.521 1.491 1.523 1.489 -0.002 0.011 -0.001 0.008 0.010 0.013 0.000 0.002 -0.001 0.009 0.526 0.197 -0.201 0.255 -0.012 0.255 -0.153 0.572 0.552 0.387 0.014 0.004 0.001 0.012 0.018 0.020 0.018 0.010 0.018 0.003 0.162 0.135 0.057 0.083 0.055 0.105 0.108 0.101 0.131 0.066 0.093 0.127 0.017 0.039 0.009 0.139 0.195 0.076 0.081 0.139 0.070 0.112 0.091 0.224 0.106 0.216 0.143 0.046 0.195 0.053 0.095 0.159 0.123 0.095 0.063 0.166 0.157 0.090 0.214 0.106</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.317</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.315</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">15.512</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">20.144</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.54576250</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.53735141</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.54155695</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5025</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5250475E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="2.13614"
                        xFract="0.25309716"
                        y3="2.08904"
                        yFract="0.24751659"
                        z3="9.70184"
                        zFract="0.43662646"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.18605"
                        xFract="0.49597749"
                        y3="0.02649"
                        yFract="0.00313863"
                        z3="6.37383"
                        zFract="0.28685104"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="0.00022"
                        xFract="0.00002607"
                        y3="6.3256"
                        yFract="0.74947867"
                        z3="4.24977"
                        zFract="0.19125878"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.10735"
                        xFract="0.24968602"
                        y3="6.36416"
                        yFract="0.75404739"
                        z3="6.39088"
                        zFract="0.28761836"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.3060"
                        xFract="0.51018957"
                        y3="6.35632"
                        yFract="0.75311848"
                        z3="8.43165"
                        zFract="0.3794622"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.11871"
                        xFract="0.25103199"
                        y3="4.3278"
                        yFract="0.51277251"
                        z3="8.54735"
                        zFract="0.38466922"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="-0.07199"
                        xFract="-0.00852962"
                        y3="2.07205"
                        yFract="0.24550355"
                        z3="8.44029"
                        zFract="0.37985104"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.23546"
                        xFract="0.50183175"
                        y3="6.3299"
                        yFract="0.74998815"
                        z3="4.20868"
                        zFract="0.18940954"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="4.33474"
                        xFract="0.51359479"
                        y3="2.10935"
                        yFract="0.24992299"
                        z3="8.41995"
                        zFract="0.37893564"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="0.0062"
                        xFract="0.0007346"
                        y3="2.1400"
                        yFract="0.2535545"
                        z3="4.24763"
                        zFract="0.19116247"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="4.2150"
                        xFract="0.49940758"
                        y3="2.12786"
                        yFract="0.25211611"
                        z3="4.20904"
                        zFract="0.18942574"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="-0.01997"
                        xFract="-0.00236611"
                        y3="6.37778"
                        yFract="0.75566114"
                        z3="8.41212"
                        zFract="0.37858326"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.33719"
                        xFract="0.7508519"
                        y3="2.09993"
                        yFract="0.24880687"
                        z3="6.39274"
                        zFract="0.28770207"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="2.10566"
                        xFract="0.24948578"
                        y3="2.1123"
                        yFract="0.25027251"
                        z3="6.35122"
                        zFract="0.28583348"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.00953"
                        xFract="0.00112915"
                        y3="0.00633"
                        yFract="0.00075"
                        z3="6.4201"
                        zFract="0.28893339"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.31015"
                        xFract="0.7476481"
                        y3="0.03331"
                        yFract="0.00394668"
                        z3="8.68417"
                        zFract="0.39082673"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.33432"
                        xFract="0.75051185"
                        y3="6.37167"
                        yFract="0.7549372"
                        z3="6.38593"
                        zFract="0.28739559"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.12467"
                        xFract="0.25173815"
                        y3="-0.12311"
                        yFract="-0.01458649"
                        z3="8.64434"
                        zFract="0.3890342"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.33108"
                        xFract="0.75012796"
                        y3="4.23082"
                        yFract="0.50128199"
                        z3="4.23996"
                        zFract="0.19081728"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.1129"
                        xFract="0.2503436"
                        y3="4.2295"
                        yFract="0.50112559"
                        z3="4.28372"
                        zFract="0.19278668"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="0.01265"
                        xFract="0.00149882"
                        y3="4.2436"
                        yFract="0.50279621"
                        z3="6.4008"
                        zFract="0.28806481"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="6.33475"
                        xFract="0.7505628"
                        y3="8.42711"
                        yFract="0.99847275"
                        z3="4.25786"
                        zFract="0.19162286"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="2.10159"
                        xFract="0.24900355"
                        y3="0.00137"
                        yFract="0.00016232"
                        z3="4.24094"
                        zFract="0.19086139"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="6.32812"
                        xFract="0.74977725"
                        y3="4.25906"
                        yFract="0.50462796"
                        z3="8.52714"
                        zFract="0.38375968"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="4.21547"
                        xFract="0.49946327"
                        y3="4.2803"
                        yFract="0.50714455"
                        z3="6.38113"
                        zFract="0.28717957"/>
                  <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="0.01922"
                        xFract="0.00227725"
                        y3="2.06743"
                        yFract="0.24495616"
                        z3="6.38283"
                        zFract="0.28725608"/>
                  <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="2.23636"
                        xFract="0.26497156"
                        y3="0.06728"
                        yFract="0.00797156"
                        z3="6.32202"
                        zFract="0.28451935"/>
                  <atom elementType="O"
                        id="a46"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a47"
                        x3="8.4264"
                        xFract="0.99838863"
                        y3="0.01853"
                        yFract="0.0021955"
                        z3="4.19716"
                        zFract="0.18889109"/>
                  <atom elementType="O"
                        id="a48"
                        x3="0.1194"
                        xFract="0.01414692"
                        y3="0.01075"
                        yFract="0.0012737"
                        z3="8.58962"
                        zFract="0.38657156"/>
                  <atom elementType="O"
                        id="a49"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.10488"
                        xFract="0.24939336"
                        y3="2.13321"
                        yFract="0.25275"
                        z3="4.26141"
                        zFract="0.19178263"/>
                  <atom elementType="O"
                        id="a51"
                        x3="2.10014"
                        xFract="0.24883175"
                        y3="2.29441"
                        yFract="0.27184953"
                        z3="8.74606"
                        zFract="0.39361206"/>
                  <atom elementType="O"
                        id="a52"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a53"
                        x3="4.20284"
                        xFract="0.49796682"
                        y3="2.01895"
                        yFract="0.23921209"
                        z3="6.38784"
                        zFract="0.28748155"/>
                  <atom elementType="O"
                        id="a54"
                        x3="6.3300"
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   </module>
</module>
